diff --git a/.doctrees/environment.pickle b/.doctrees/environment.pickle index 898a9b874..f9f38899c 100644 Binary files a/.doctrees/environment.pickle and b/.doctrees/environment.pickle differ diff --git a/.doctrees/nbsphinx/xtp-tutorials/DFTGWBSE_ENERGY.ipynb b/.doctrees/nbsphinx/xtp-tutorials/DFTGWBSE_ENERGY.ipynb index 71875091c..c428efdb5 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": "2024-08-28T20:18:02.615783Z", - "iopub.status.busy": "2024-08-28T20:18:02.615574Z", - "iopub.status.idle": "2024-08-28T20:18:02.745601Z", - "shell.execute_reply": "2024-08-28T20:18:02.745056Z" + "iopub.execute_input": "2024-08-30T05:13:13.015593Z", + "iopub.status.busy": "2024-08-30T05:13:13.015215Z", + "iopub.status.idle": "2024-08-30T05:13:13.145407Z", + "shell.execute_reply": "2024-08-30T05:13:13.144841Z" } }, "outputs": [ @@ -61,7 +61,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Runs excitation/charge transport tools\r\n", "\r\n", @@ -111,10 +111,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:02.748683Z", - "iopub.status.busy": "2024-08-28T20:18:02.748291Z", - "iopub.status.idle": "2024-08-28T20:18:07.845471Z", - "shell.execute_reply": "2024-08-28T20:18:07.844880Z" + "iopub.execute_input": "2024-08-30T05:13:13.149027Z", + "iopub.status.busy": "2024-08-30T05:13:13.148366Z", + "iopub.status.idle": "2024-08-30T05:13:18.222663Z", + "shell.execute_reply": "2024-08-30T05:13:18.221921Z" } }, "outputs": [], @@ -142,10 +142,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:07.848639Z", - "iopub.status.busy": "2024-08-28T20:18:07.848431Z", - "iopub.status.idle": "2024-08-28T20:18:08.081845Z", - "shell.execute_reply": "2024-08-28T20:18:08.081302Z" + "iopub.execute_input": "2024-08-30T05:13:18.226516Z", + "iopub.status.busy": "2024-08-30T05:13:18.226293Z", + "iopub.status.idle": "2024-08-30T05:13:18.462425Z", + "shell.execute_reply": "2024-08-30T05:13:18.461841Z" } }, "outputs": [ @@ -175,10 +175,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:08.084892Z", - "iopub.status.busy": "2024-08-28T20:18:08.084413Z", - "iopub.status.idle": "2024-08-28T20:18:08.194877Z", - "shell.execute_reply": "2024-08-28T20:18:08.194372Z" + "iopub.execute_input": "2024-08-30T05:13:18.465724Z", + "iopub.status.busy": "2024-08-30T05:13:18.465500Z", + "iopub.status.idle": "2024-08-30T05:13:18.576959Z", + "shell.execute_reply": "2024-08-30T05:13:18.576376Z" } }, "outputs": [ @@ -222,10 +222,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:08.197917Z", - "iopub.status.busy": "2024-08-28T20:18:08.197426Z", - "iopub.status.idle": "2024-08-28T20:18:08.307384Z", - "shell.execute_reply": "2024-08-28T20:18:08.306822Z" + "iopub.execute_input": "2024-08-30T05:13:18.579955Z", + "iopub.status.busy": "2024-08-30T05:13:18.579765Z", + "iopub.status.idle": "2024-08-30T05:13:18.690643Z", + "shell.execute_reply": "2024-08-30T05:13:18.690034Z" } }, "outputs": [ @@ -254,10 +254,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:08.310010Z", - "iopub.status.busy": "2024-08-28T20:18:08.309633Z", - "iopub.status.idle": "2024-08-28T20:18:12.693449Z", - "shell.execute_reply": "2024-08-28T20:18:12.692851Z" + "iopub.execute_input": "2024-08-30T05:13:18.693229Z", + "iopub.status.busy": "2024-08-30T05:13:18.693038Z", + "iopub.status.idle": "2024-08-30T05:13:23.107087Z", + "shell.execute_reply": "2024-08-30T05:13:23.106485Z" } }, "outputs": [], @@ -285,10 +285,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:12.696630Z", - "iopub.status.busy": "2024-08-28T20:18:12.696424Z", - "iopub.status.idle": "2024-08-28T20:18:15.367600Z", - "shell.execute_reply": "2024-08-28T20:18:15.366964Z" + "iopub.execute_input": "2024-08-30T05:13:23.110305Z", + "iopub.status.busy": "2024-08-30T05:13:23.109974Z", + "iopub.status.idle": "2024-08-30T05:13:25.799097Z", + "shell.execute_reply": "2024-08-30T05:13:25.798417Z" } }, "outputs": [ @@ -303,7 +303,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing tool\r\n", "... partialcharges Evaluating tool\r\n", @@ -317,8 +317,8 @@ "output_type": "stream", "text": [ "\r\n", - "... ... 2024-8-28 20:18:12 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n", - "... ... 2024-8-28 20:18:12 Calculating ESP at CHELPG grid points" + "... ... 2024-8-30 5:13:23 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n", + "... ... 2024-8-30 5:13:23 Calculating ESP at CHELPG grid points" ] }, { @@ -326,14 +326,21 @@ "output_type": "stream", "text": [ "\r\n", - "... ... 2024-8-28 20:18:15 Netcharge constrained to 0\r\n", - "... ... Sum of fitted charges: 2.41786e-14\r\n", + "... ... 2024-8-30 5:13:25 Netcharge constrained to 0\r\n", + "... ... Sum of fitted charges: 2.4189e-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", "\t\t dx = +0.7278 dy = -0.4713 dz = +0.4706 |d|^2 = +0.9733\r\n", "... ... El Dipole from exact qm density [e*bohr]:\r\n", - "\t\t dx = +0.7620 dy = -0.4941 dz = +0.4932 |d|^2 = +1.0681\r\n", + "\t\t dx = +0.7620 dy = -0.4941 dz = +0.4932 |d|^2 = +1.0681" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", "... ... Written charges to methane.mps" ] } @@ -355,10 +362,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:15.370943Z", - "iopub.status.busy": "2024-08-28T20:18:15.370421Z", - "iopub.status.idle": "2024-08-28T20:18:15.505112Z", - "shell.execute_reply": "2024-08-28T20:18:15.504602Z" + "iopub.execute_input": "2024-08-30T05:13:25.802279Z", + "iopub.status.busy": "2024-08-30T05:13:25.802049Z", + "iopub.status.idle": "2024-08-30T05:13:25.937207Z", + "shell.execute_reply": "2024-08-30T05:13:25.936610Z" } }, "outputs": [ @@ -373,7 +380,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing tool\r\n", "... spectrum Evaluating tool\r\n", @@ -415,10 +422,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:15.508058Z", - "iopub.status.busy": "2024-08-28T20:18:15.507852Z", - "iopub.status.idle": "2024-08-28T20:18:17.302357Z", - "shell.execute_reply": "2024-08-28T20:18:17.301756Z" + "iopub.execute_input": "2024-08-30T05:13:25.940476Z", + "iopub.status.busy": "2024-08-30T05:13:25.940256Z", + "iopub.status.idle": "2024-08-30T05:13:27.715667Z", + "shell.execute_reply": "2024-08-30T05:13:27.715089Z" } }, "outputs": [ @@ -470,10 +477,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:17.305724Z", - "iopub.status.busy": "2024-08-28T20:18:17.305334Z", - "iopub.status.idle": "2024-08-28T20:18:18.347047Z", - "shell.execute_reply": "2024-08-28T20:18:18.346320Z" + "iopub.execute_input": "2024-08-30T05:13:27.719608Z", + "iopub.status.busy": "2024-08-30T05:13:27.719245Z", + "iopub.status.idle": "2024-08-30T05:13:28.777633Z", + "shell.execute_reply": "2024-08-30T05:13:28.777022Z" } }, "outputs": [ @@ -483,7 +490,7 @@ "text": [ "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n", "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n", - "/tmp/ipykernel_11585/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n", + "/tmp/ipykernel_11586/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n", " df = pd.read_table(\"methane_spectrum.dat\", comment=\"#\", sep='\\s+',names=columns)\n" ] }, diff --git a/.doctrees/nbsphinx/xtp-tutorials/LAMMPS_KMC.ipynb b/.doctrees/nbsphinx/xtp-tutorials/LAMMPS_KMC.ipynb index 3f8e875cb..3482f83b2 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": "2024-08-28T20:18:20.768352Z", - "iopub.status.busy": "2024-08-28T20:18:20.768168Z", - "iopub.status.idle": "2024-08-28T20:18:22.441303Z", - "shell.execute_reply": "2024-08-28T20:18:22.440687Z" + "iopub.execute_input": "2024-08-30T05:13:31.355503Z", + "iopub.status.busy": "2024-08-30T05:13:31.354974Z", + "iopub.status.idle": "2024-08-30T05:13:33.040792Z", + "shell.execute_reply": "2024-08-30T05:13:33.040169Z" } }, "outputs": [ @@ -46,15 +46,15 @@ "name": "stdout", "output_type": "stream", "text": [ - "Requirement already satisfied: seaborn in /usr/lib/python3.12/site-packages (0.13.2)\r\n", - "Requirement already satisfied: numpy!=1.24.0,>=1.20 in /usr/lib64/python3.12/site-packages (from seaborn) (1.26.4)\r\n", - "Requirement already satisfied: pandas>=1.2 in /usr/lib64/python3.12/site-packages (from seaborn) (2.2.1)\r\n" + "Requirement already satisfied: seaborn in /usr/lib/python3.12/site-packages (0.13.2)\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ + "Requirement already satisfied: numpy!=1.24.0,>=1.20 in /usr/lib64/python3.12/site-packages (from seaborn) (1.26.4)\r\n", + "Requirement already satisfied: pandas>=1.2 in /usr/lib64/python3.12/site-packages (from seaborn) (2.2.1)\r\n", "Requirement already satisfied: matplotlib!=3.6.1,>=3.4 in /usr/lib64/python3.12/site-packages (from seaborn) (3.8.4)\r\n", "Requirement already satisfied: contourpy>=1.0.1 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (1.2.0)\r\n", "Requirement already satisfied: cycler>=0.10 in /usr/lib/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (0.11.0)\r\n", @@ -108,10 +108,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:22.444829Z", - "iopub.status.busy": "2024-08-28T20:18:22.444464Z", - "iopub.status.idle": "2024-08-28T20:18:23.478924Z", - "shell.execute_reply": "2024-08-28T20:18:23.478396Z" + "iopub.execute_input": "2024-08-30T05:13:33.044166Z", + "iopub.status.busy": "2024-08-30T05:13:33.043829Z", + "iopub.status.idle": "2024-08-30T05:13:34.092783Z", + "shell.execute_reply": "2024-08-30T05:13:34.092139Z" } }, "outputs": [ @@ -126,7 +126,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... eanalyze\r\n", @@ -154,8 +154,7 @@ "output_type": "stream", "text": [ "\r\n", - "... ... excited state h\r\n", - "... ... excited state s" + "... ... excited state h" ] }, { @@ -163,6 +162,7 @@ "output_type": "stream", "text": [ "\r\n", + "... ... excited state s\r\n", "... ... excited state t" ] }, @@ -191,10 +191,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:23.481676Z", - "iopub.status.busy": "2024-08-28T20:18:23.481485Z", - "iopub.status.idle": "2024-08-28T20:18:23.592832Z", - "shell.execute_reply": "2024-08-28T20:18:23.592202Z" + "iopub.execute_input": "2024-08-30T05:13:34.095919Z", + "iopub.status.busy": "2024-08-30T05:13:34.095546Z", + "iopub.status.idle": "2024-08-30T05:13:34.207486Z", + "shell.execute_reply": "2024-08-30T05:13:34.206790Z" } }, "outputs": [ @@ -228,10 +228,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:23.595932Z", - "iopub.status.busy": "2024-08-28T20:18:23.595544Z", - "iopub.status.idle": "2024-08-28T20:18:24.641180Z", - "shell.execute_reply": "2024-08-28T20:18:24.640546Z" + "iopub.execute_input": "2024-08-30T05:13:34.210630Z", + "iopub.status.busy": "2024-08-30T05:13:34.210424Z", + "iopub.status.idle": "2024-08-30T05:13:35.299619Z", + "shell.execute_reply": "2024-08-30T05:13:35.298744Z" } }, "outputs": [ @@ -241,7 +241,7 @@ "text": [ "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n", "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n", - "/tmp/ipykernel_11626/2362228021.py:5: SyntaxWarning: invalid escape sequence '\\s'\n", + "/tmp/ipykernel_11627/2362228021.py:5: SyntaxWarning: invalid escape sequence '\\s'\n", " df = pd.read_table(\"eanalyze.pairhist_e.out\", comment=\"#\", sep='\\s+',names=columns, skiprows=2)\n" ] }, @@ -300,10 +300,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:24.644033Z", - "iopub.status.busy": "2024-08-28T20:18:24.643665Z", - "iopub.status.idle": "2024-08-28T20:18:25.550687Z", - "shell.execute_reply": "2024-08-28T20:18:25.550006Z" + "iopub.execute_input": "2024-08-30T05:13:35.302611Z", + "iopub.status.busy": "2024-08-30T05:13:35.302173Z", + "iopub.status.idle": "2024-08-30T05:13:36.225816Z", + "shell.execute_reply": "2024-08-30T05:13:36.225200Z" } }, "outputs": [ @@ -318,7 +318,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... ianalyze\r\n", @@ -358,10 +358,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:25.553630Z", - "iopub.status.busy": "2024-08-28T20:18:25.553413Z", - "iopub.status.idle": "2024-08-28T20:18:25.726365Z", - "shell.execute_reply": "2024-08-28T20:18:25.725790Z" + "iopub.execute_input": "2024-08-30T05:13:36.229321Z", + "iopub.status.busy": "2024-08-30T05:13:36.228894Z", + "iopub.status.idle": "2024-08-30T05:13:36.403578Z", + "shell.execute_reply": "2024-08-30T05:13:36.402833Z" } }, "outputs": [ @@ -371,7 +371,7 @@ "text": [ "<>:2: SyntaxWarning: invalid escape sequence '\\s'\n", "<>:2: SyntaxWarning: invalid escape sequence '\\s'\n", - "/tmp/ipykernel_11626/886975016.py:2: SyntaxWarning: invalid escape sequence '\\s'\n", + "/tmp/ipykernel_11627/886975016.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", @@ -421,10 +421,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:25.728849Z", - "iopub.status.busy": "2024-08-28T20:18:25.728650Z", - "iopub.status.idle": "2024-08-28T20:18:26.611320Z", - "shell.execute_reply": "2024-08-28T20:18:26.610773Z" + "iopub.execute_input": "2024-08-30T05:13:36.406439Z", + "iopub.status.busy": "2024-08-30T05:13:36.406053Z", + "iopub.status.idle": "2024-08-30T05:13:37.311136Z", + "shell.execute_reply": "2024-08-30T05:13:37.310518Z" } }, "outputs": [ @@ -439,7 +439,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... kmcmultiple\r\n", @@ -453,16 +453,15 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n", - "... kmcmultiple\r\n", - " Using 1 threads" + ".... \r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\r\n", + "... kmcmultiple\r\n", + " Using 1 threads\r\n", " ... \r\n", "-----------------------------------\r\n", " KMC FOR MULTIPLE CHARGES\r\n", diff --git a/.doctrees/nbsphinx/xtp-tutorials/QMMM_GROMACS.ipynb b/.doctrees/nbsphinx/xtp-tutorials/QMMM_GROMACS.ipynb index 45990b1d2..dcae165b9 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": "2024-08-28T20:18:29.043114Z", - "iopub.status.busy": "2024-08-28T20:18:29.042933Z", - "iopub.status.idle": "2024-08-28T20:18:29.172241Z", - "shell.execute_reply": "2024-08-28T20:18:29.171704Z" + "iopub.execute_input": "2024-08-30T05:13:39.938198Z", + "iopub.status.busy": "2024-08-30T05:13:39.938003Z", + "iopub.status.idle": "2024-08-30T05:13:40.068572Z", + "shell.execute_reply": "2024-08-30T05:13:40.067906Z" } }, "outputs": [ @@ -61,7 +61,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Runs excitation/charge transport tools\r\n", "\r\n", @@ -117,10 +117,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:29.175448Z", - "iopub.status.busy": "2024-08-28T20:18:29.175075Z", - "iopub.status.idle": "2024-08-28T20:18:29.285620Z", - "shell.execute_reply": "2024-08-28T20:18:29.284967Z" + "iopub.execute_input": "2024-08-30T05:13:40.072020Z", + "iopub.status.busy": "2024-08-30T05:13:40.071789Z", + "iopub.status.idle": "2024-08-30T05:13:40.182905Z", + "shell.execute_reply": "2024-08-30T05:13:40.182161Z" } }, "outputs": [], @@ -147,10 +147,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:29.288834Z", - "iopub.status.busy": "2024-08-28T20:18:29.288306Z", - "iopub.status.idle": "2024-08-28T20:18:30.472293Z", - "shell.execute_reply": "2024-08-28T20:18:30.471631Z" + "iopub.execute_input": "2024-08-30T05:13:40.186361Z", + "iopub.status.busy": "2024-08-30T05:13:40.185953Z", + "iopub.status.idle": "2024-08-30T05:13:41.394073Z", + "shell.execute_reply": "2024-08-30T05:13:41.393407Z" } }, "outputs": [ @@ -165,7 +165,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_map, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_map, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\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" @@ -213,10 +213,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:30.475408Z", - "iopub.status.busy": "2024-08-28T20:18:30.475006Z", - "iopub.status.idle": "2024-08-28T20:18:31.554223Z", - "shell.execute_reply": "2024-08-28T20:18:31.553570Z" + "iopub.execute_input": "2024-08-30T05:13:41.397669Z", + "iopub.status.busy": "2024-08-30T05:13:41.397259Z", + "iopub.status.idle": "2024-08-30T05:13:42.498510Z", + "shell.execute_reply": "2024-08-30T05:13:42.497822Z" } }, "outputs": [ @@ -231,7 +231,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... mapchecker\r\n", @@ -245,13 +245,7 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ + ".... \r\n", "... mapchecker\r\n", " Using 1 threads\r\n", "Writing segments to md_segments_step_0.pdb\r\n", @@ -310,10 +304,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:31.557435Z", - "iopub.status.busy": "2024-08-28T20:18:31.557046Z", - "iopub.status.idle": "2024-08-28T20:18:33.150057Z", - "shell.execute_reply": "2024-08-28T20:18:33.149385Z" + "iopub.execute_input": "2024-08-30T05:13:42.502049Z", + "iopub.status.busy": "2024-08-30T05:13:42.501554Z", + "iopub.status.idle": "2024-08-30T05:13:43.753016Z", + "shell.execute_reply": "2024-08-30T05:13:43.752370Z" } }, "outputs": [ @@ -328,7 +322,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... neighborlist\r\n", @@ -350,14 +344,14 @@ " ... ... Evaluating \r\n", "0% 10 20 30 40 50 60 70 80 90 100%\r\n", "|----|----|----|----|----|----|----|----|----|----|\r\n", - "**********************************************" + "************************" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "*****\r\n", + "***************************\r\n", "\r\n", " ... ... Created 21093 direct pairs.\r\n", " ... ... Determining classical pairs \r\n", @@ -390,10 +384,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:33.153253Z", - "iopub.status.busy": "2024-08-28T20:18:33.152862Z", - "iopub.status.idle": "2024-08-28T20:18:34.389190Z", - "shell.execute_reply": "2024-08-28T20:18:34.388570Z" + "iopub.execute_input": "2024-08-30T05:13:43.756056Z", + "iopub.status.busy": "2024-08-30T05:13:43.755841Z", + "iopub.status.idle": "2024-08-30T05:13:45.017559Z", + "shell.execute_reply": "2024-08-30T05:13:45.016879Z" } }, "outputs": [ @@ -408,7 +402,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... einternal\r\n", @@ -462,10 +456,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:34.392256Z", - "iopub.status.busy": "2024-08-28T20:18:34.391883Z", - "iopub.status.idle": "2024-08-28T20:18:35.293764Z", - "shell.execute_reply": "2024-08-28T20:18:35.293178Z" + "iopub.execute_input": "2024-08-30T05:13:45.020928Z", + "iopub.status.busy": "2024-08-30T05:13:45.020710Z", + "iopub.status.idle": "2024-08-30T05:13:45.935038Z", + "shell.execute_reply": "2024-08-30T05:13:45.934436Z" } }, "outputs": [ @@ -480,7 +474,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -566,10 +560,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:35.297005Z", - "iopub.status.busy": "2024-08-28T20:18:35.296800Z", - "iopub.status.idle": "2024-08-28T20:18:35.865039Z", - "shell.execute_reply": "2024-08-28T20:18:35.864345Z" + "iopub.execute_input": "2024-08-30T05:13:45.938265Z", + "iopub.status.busy": "2024-08-30T05:13:45.938049Z", + "iopub.status.idle": "2024-08-30T05:13:46.512374Z", + "shell.execute_reply": "2024-08-30T05:13:46.511650Z" } }, "outputs": [], @@ -593,10 +587,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:35.868131Z", - "iopub.status.busy": "2024-08-28T20:18:35.867941Z", - "iopub.status.idle": "2024-08-28T20:18:39.394883Z", - "shell.execute_reply": "2024-08-28T20:18:39.394338Z" + "iopub.execute_input": "2024-08-30T05:13:46.515891Z", + "iopub.status.busy": "2024-08-30T05:13:46.515470Z", + "iopub.status.idle": "2024-08-30T05:13:50.165036Z", + "shell.execute_reply": "2024-08-30T05:13:50.164479Z" } }, "outputs": [ @@ -611,7 +605,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -629,7 +623,13 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n", + ".... \r\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ "... qmmm \r\n", "MST ERR Job file = 'qmmm_mm_jobs.xml', cache size = 8\r\n", "MST ERR Initialize jobs from qmmm_mm_jobs.xml" @@ -640,8 +640,7 @@ "output_type": "stream", "text": [ "\r\n", - "MST ERR Registered 4000 jobs.\r\n", - "T00 ERR ... Requesting next job" + "MST ERR Registered 4000 jobs." ] }, { @@ -649,7 +648,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Assign jobs from stack" + "T00 ERR ... Requesting next job" ] }, { @@ -657,7 +656,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Next job: ID = 0=> [ 0%] " + "T00 ERR ... Assign jobs from stack" ] }, { @@ -665,21 +664,22 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", "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 ... 2024-8-28 20:18:37 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-28 20:18:37 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:18:37 CG: #iterations: 6, estimated error: 1.68317e-05\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-30 5:13:47 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:13:47 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 ... 2024-8-28 20:18:37 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-30 5:13:47 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -694,12 +694,18 @@ "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 ... 2024-8-28 20:18:37 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-28 20:18:37 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Starting Solving for classical polarization with 255 degrees of freedom." + "T00 ERR ... 2024-8-30 5:13:47 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-30 5:13:47 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:13:47 CG: #iterations: 25, estimated error: 3.558134416e-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 ... 2024-8-30 5:13:47 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -707,12 +713,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:18:37 CG: #iterations: 25, estimated error: 3.558546222e-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 ... 2024-8-28 20:18:37 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... Reporting job results\r\n", + "\r\n", + "T00 ERR ... Requesting next job\r\n", + "T00 ERR ... Next job: ID = 2" ] }, { @@ -720,25 +724,21 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Reporting job results\r\n", - "\r\n", - "T00 ERR ... Requesting next job\r\n", - "T00 ERR ... Next job: ID = 2\r\n", "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 ... 2024-8-28 20:18:37 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-28 20:18:37 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:18:37 CG: #iterations: 6, estimated error: 1.527283514e-05\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-30 5:13:47 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:13:47 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 ... 2024-8-28 20:18:37 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-30 5:13:47 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -753,7 +753,11 @@ "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 ... 2024-8-28 20:18:37 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb" + "T00 ERR ... 2024-8-30 5:13:47 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-30 5:13:47 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Evaluating interaction between polarregion 0 and staticregion 1" ] }, { @@ -761,17 +765,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-28 20:18:37 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:18:37 CG: #iterations: 6, estimated error: 2.170495882e-05\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:13:47 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 ... 2024-8-28 20:18:37 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-30 5:13:47 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -828,7 +828,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -846,7 +846,13 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n", + ".... \r\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ "... qmmm " ] }, @@ -890,10 +896,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:39.397779Z", - "iopub.status.busy": "2024-08-28T20:18:39.397399Z", - "iopub.status.idle": "2024-08-28T20:18:40.304225Z", - "shell.execute_reply": "2024-08-28T20:18:40.303581Z" + "iopub.execute_input": "2024-08-30T05:13:50.167979Z", + "iopub.status.busy": "2024-08-30T05:13:50.167777Z", + "iopub.status.idle": "2024-08-30T05:13:51.096480Z", + "shell.execute_reply": "2024-08-30T05:13:51.095784Z" } }, "outputs": [ @@ -908,7 +914,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... eanalyze\r\n", @@ -934,8 +940,7 @@ "... ... Short-listed 1000 segments (pattern='*')\r\n", "... ... ... NOTE Statistics of site energies and spatial correlations thereof are based on the short-listed segments only. \r\n", "... ... ... Statistics of site-energy differences operate on the full list.\r\n", - "... ... excited state e\r\n", - "... ... excited state h" + "... ... excited state e" ] }, { @@ -943,7 +948,7 @@ "output_type": "stream", "text": [ "\r\n", - "... ... excited state s" + "... ... excited state h" ] }, { @@ -951,7 +956,7 @@ "output_type": "stream", "text": [ "\r\n", - "... ... excited state t" + "... ... excited state s" ] }, { @@ -959,6 +964,7 @@ "output_type": "stream", "text": [ "\r\n", + "... ... excited state t\r\n", "Changes have not been written to state file.\r\n" ] } @@ -979,10 +985,10 @@ "execution_count": 11, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:40.306975Z", - "iopub.status.busy": "2024-08-28T20:18:40.306772Z", - "iopub.status.idle": "2024-08-28T20:18:40.417758Z", - "shell.execute_reply": "2024-08-28T20:18:40.417265Z" + "iopub.execute_input": "2024-08-30T05:13:51.100017Z", + "iopub.status.busy": "2024-08-30T05:13:51.099491Z", + "iopub.status.idle": "2024-08-30T05:13:51.211354Z", + "shell.execute_reply": "2024-08-30T05:13:51.210786Z" } }, "outputs": [ @@ -1016,10 +1022,10 @@ "execution_count": 12, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:40.420296Z", - "iopub.status.busy": "2024-08-28T20:18:40.420114Z", - "iopub.status.idle": "2024-08-28T20:18:40.530354Z", - "shell.execute_reply": "2024-08-28T20:18:40.529838Z" + "iopub.execute_input": "2024-08-30T05:13:51.214706Z", + "iopub.status.busy": "2024-08-30T05:13:51.214227Z", + "iopub.status.idle": "2024-08-30T05:13:51.326018Z", + "shell.execute_reply": "2024-08-30T05:13:51.325355Z" } }, "outputs": [ @@ -1072,10 +1078,10 @@ "execution_count": 13, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:40.533294Z", - "iopub.status.busy": "2024-08-28T20:18:40.532918Z", - "iopub.status.idle": "2024-08-28T20:18:41.638202Z", - "shell.execute_reply": "2024-08-28T20:18:41.637541Z" + "iopub.execute_input": "2024-08-30T05:13:51.329844Z", + "iopub.status.busy": "2024-08-30T05:13:51.329375Z", + "iopub.status.idle": "2024-08-30T05:13:52.457278Z", + "shell.execute_reply": "2024-08-30T05:13:52.456559Z" } }, "outputs": [ @@ -1090,7 +1096,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", @@ -1108,16 +1114,15 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n", - "... eqm \r\n", - "... ... Writing job file: eqm.jobs" + ".... \r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " with 1000 jobs\r\n", + "... eqm \r\n", + "... ... Writing job file: eqm.jobs with 1000 jobs\r\n", "Changes have not been written to state file.\r\n" ] } @@ -1141,10 +1146,10 @@ "execution_count": 14, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:41.641067Z", - "iopub.status.busy": "2024-08-28T20:18:41.640867Z", - "iopub.status.idle": "2024-08-28T20:18:48.929461Z", - "shell.execute_reply": "2024-08-28T20:18:48.928943Z" + "iopub.execute_input": "2024-08-30T05:13:52.460409Z", + "iopub.status.busy": "2024-08-30T05:13:52.460185Z", + "iopub.status.idle": "2024-08-30T05:13:59.774726Z", + "shell.execute_reply": "2024-08-30T05:13:59.774166Z" } }, "outputs": [ @@ -1159,7 +1164,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", @@ -1177,17 +1182,16 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n", - "... eqm \r\n", - "MST ERR Job file = 'eqm.jobs', cache size = 1\r\n", - "MST ERR Initialize jobs from eqm.jobs" + ".... \r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\r\n", + "... eqm \r\n", + "MST ERR Job file = 'eqm.jobs', cache size = 1\r\n", + "MST ERR Initialize jobs from eqm.jobs\r\n", "MST ERR Registered 1000 jobs.\r\n", "T00 ERR ... Requesting next job" ] @@ -1199,7 +1203,7 @@ "\r\n", "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2024-8-28 20:18:42 Evaluating site 0\r\n", + "T00 ERR ... 2024-8-30 5:13:53 Evaluating site 0\r\n", "T00 ERR ... Running DFT" ] }, @@ -1225,8 +1229,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:18:44 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08\r\n", - "T00 ERR ... 2024-8-28 20:18:44 Calculating ESP at CHELPG grid points" + "T00 ERR ... 2024-8-30 5:13:55 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08\r\n", + "T00 ERR ... 2024-8-30 5:13:55 Calculating ESP at CHELPG grid points" ] }, { @@ -1234,8 +1238,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:18:45 Netcharge constrained to -0\r\n", - "T00 ERR ... Sum of fitted charges: -8.32667e-17\r\n", + "T00 ERR ... 2024-8-30 5:13:56 Netcharge constrained to -0\r\n", + "T00 ERR ... Sum of fitted charges: -5.55112e-17\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", @@ -1243,7 +1247,7 @@ "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 ... 2024-8-28 20:18:45 Finished evaluating site 0\r\n", + "T00 ERR ... 2024-8-30 5:13:56 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", @@ -1257,7 +1261,7 @@ "\r\n", "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 1\r\n", - "T00 ERR ... 2024-8-28 20:18:45 Evaluating site 1\r\n", + "T00 ERR ... 2024-8-30 5:13:56 Evaluating site 1\r\n", "T00 ERR ... Running DFT" ] }, @@ -1283,8 +1287,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:18:47 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n", - "T00 ERR ... 2024-8-28 20:18:47 Calculating ESP at CHELPG grid points" + "T00 ERR ... 2024-8-30 5:13:58 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n", + "T00 ERR ... 2024-8-30 5:13:58 Calculating ESP at CHELPG grid points" ] }, { @@ -1292,8 +1296,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:18:48 Netcharge constrained to -0\r\n", - "T00 ERR ... Sum of fitted charges: -1.66533e-16\r\n", + "T00 ERR ... 2024-8-30 5:13:59 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", "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n", @@ -1301,11 +1305,12 @@ "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 ... 2024-8-28 20:18:48 Finished evaluating site 1\r\n", + "T00 ERR ... 2024-8-30 5:13:59 Finished evaluating site 1\r\n", "T00 ERR ... Saving data to molecule_1.orb\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", - "T00 ERR ... Requesting next job" + "T00 ERR ... Requesting next job\r\n", + "T00 ERR ... Assign jobs from stack" ] }, { @@ -1313,7 +1318,6 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Sync did not yield any new jobs.\r\n", "T00 ERR ... Next job: ID = - (none available)\r\n", "MST ERR Assign jobs from stack" @@ -1359,10 +1363,10 @@ "execution_count": 15, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:48.932723Z", - "iopub.status.busy": "2024-08-28T20:18:48.932138Z", - "iopub.status.idle": "2024-08-28T20:18:49.043038Z", - "shell.execute_reply": "2024-08-28T20:18:49.042564Z" + "iopub.execute_input": "2024-08-30T05:13:59.777979Z", + "iopub.status.busy": "2024-08-30T05:13:59.777768Z", + "iopub.status.idle": "2024-08-30T05:13:59.889233Z", + "shell.execute_reply": "2024-08-30T05:13:59.888522Z" } }, "outputs": [ @@ -1415,10 +1419,10 @@ "execution_count": 16, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:49.045667Z", - "iopub.status.busy": "2024-08-28T20:18:49.045327Z", - "iopub.status.idle": "2024-08-28T20:18:50.004859Z", - "shell.execute_reply": "2024-08-28T20:18:50.004349Z" + "iopub.execute_input": "2024-08-30T05:13:59.892672Z", + "iopub.status.busy": "2024-08-30T05:13:59.892272Z", + "iopub.status.idle": "2024-08-30T05:14:00.865058Z", + "shell.execute_reply": "2024-08-30T05:14:00.864503Z" } }, "outputs": [ @@ -1433,7 +1437,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1482,10 +1486,10 @@ "execution_count": 17, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:50.007557Z", - "iopub.status.busy": "2024-08-28T20:18:50.007356Z", - "iopub.status.idle": "2024-08-28T20:18:50.253330Z", - "shell.execute_reply": "2024-08-28T20:18:50.252722Z" + "iopub.execute_input": "2024-08-30T05:14:00.868226Z", + "iopub.status.busy": "2024-08-30T05:14:00.868005Z", + "iopub.status.idle": "2024-08-30T05:14:01.116734Z", + "shell.execute_reply": "2024-08-30T05:14:01.116115Z" } }, "outputs": [], @@ -1506,10 +1510,10 @@ "execution_count": 18, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:50.255938Z", - "iopub.status.busy": "2024-08-28T20:18:50.255743Z", - "iopub.status.idle": "2024-08-28T20:18:56.072105Z", - "shell.execute_reply": "2024-08-28T20:18:56.071508Z" + "iopub.execute_input": "2024-08-30T05:14:01.119993Z", + "iopub.status.busy": "2024-08-30T05:14:01.119776Z", + "iopub.status.idle": "2024-08-30T05:14:06.971764Z", + "shell.execute_reply": "2024-08-30T05:14:06.971194Z" } }, "outputs": [ @@ -1524,7 +1528,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1571,7 +1575,7 @@ "text": [ "\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2024-8-28 20:18:51 Evaluating pair 0 [0:1] out of 21093\r\n", + "T00 ERR ... 2024-8-30 5:14:2 Evaluating pair 0 [0:1] out of 21093\r\n", "T00 ERR ... Running DFT" ] }, @@ -1583,7 +1587,14 @@ "T00 ERR ... Calculating electronic couplings\r\n", "T00 ERR ... ======WARNING=======\r\n", " Coordinates of monomer and dimer atoms do not agree\r\n", - "T00 ERR ... Levels:Basis A[2:17] B[2:17]\r\n", + "T00 ERR ... Levels:Basis A[2:17] B[2:17]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", "T00 ERR ... Done with electronic couplings\r\n", "T00 ERR ... Running GWBSE" ] @@ -1601,7 +1612,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:18:54 Finished evaluating pair 0:1\r\n", + "T00 ERR ... 2024-8-30 5:14:5 Finished evaluating pair 0:1\r\n", "T00 ERR ... Orb file is not saved according to options \r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -1658,10 +1669,10 @@ "execution_count": 19, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:56.074853Z", - "iopub.status.busy": "2024-08-28T20:18:56.074654Z", - "iopub.status.idle": "2024-08-28T20:18:57.478566Z", - "shell.execute_reply": "2024-08-28T20:18:57.477913Z" + "iopub.execute_input": "2024-08-30T05:14:06.974748Z", + "iopub.status.busy": "2024-08-30T05:14:06.974536Z", + "iopub.status.idle": "2024-08-30T05:14:08.414478Z", + "shell.execute_reply": "2024-08-30T05:14:08.413801Z" } }, "outputs": [ @@ -1676,7 +1687,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1746,10 +1757,10 @@ "execution_count": 20, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:57.481721Z", - "iopub.status.busy": "2024-08-28T20:18:57.481536Z", - "iopub.status.idle": "2024-08-28T20:18:58.429488Z", - "shell.execute_reply": "2024-08-28T20:18:58.428964Z" + "iopub.execute_input": "2024-08-30T05:14:08.418141Z", + "iopub.status.busy": "2024-08-30T05:14:08.417626Z", + "iopub.status.idle": "2024-08-30T05:14:09.387461Z", + "shell.execute_reply": "2024-08-30T05:14:09.386900Z" } }, "outputs": [ @@ -1764,7 +1775,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... iexcitoncl\r\n", @@ -1782,13 +1793,7 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ + ".... \r\n", "... iexcitoncl \r\n", "... ... Writing job file exciton.jobs" ] @@ -1812,10 +1817,10 @@ "execution_count": 21, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:58.432069Z", - "iopub.status.busy": "2024-08-28T20:18:58.431882Z", - "iopub.status.idle": "2024-08-28T20:18:58.542699Z", - "shell.execute_reply": "2024-08-28T20:18:58.542195Z" + "iopub.execute_input": "2024-08-30T05:14:09.390599Z", + "iopub.status.busy": "2024-08-30T05:14:09.390231Z", + "iopub.status.idle": "2024-08-30T05:14:09.501782Z", + "shell.execute_reply": "2024-08-30T05:14:09.501163Z" } }, "outputs": [ @@ -1857,10 +1862,10 @@ "execution_count": 22, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:58.545735Z", - "iopub.status.busy": "2024-08-28T20:18:58.545353Z", - "iopub.status.idle": "2024-08-28T20:19:01.143649Z", - "shell.execute_reply": "2024-08-28T20:19:01.143136Z" + "iopub.execute_input": "2024-08-30T05:14:09.505162Z", + "iopub.status.busy": "2024-08-30T05:14:09.504777Z", + "iopub.status.idle": "2024-08-30T05:14:12.160227Z", + "shell.execute_reply": "2024-08-30T05:14:12.159598Z" } }, "outputs": [ @@ -1875,7 +1880,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... iexcitoncl\r\n", @@ -1893,13 +1898,7 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ + ".... \r\n", "... iexcitoncl \r\n", "MST ERR Job file = 'exciton.jobs', cache size = 8\r\n", "MST ERR Initialize jobs from exciton.jobs" @@ -1928,7 +1927,7 @@ "text": [ "\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2024-8-28 20:19:0 Evaluating pair 0 [0:2]\r\n", + "T00 ERR ... 2024-8-30 5:14:11 Evaluating pair 0 [0:2]\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job" @@ -1979,10 +1978,10 @@ "execution_count": 23, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:19:01.146282Z", - "iopub.status.busy": "2024-08-28T20:19:01.146063Z", - "iopub.status.idle": "2024-08-28T20:19:02.598811Z", - "shell.execute_reply": "2024-08-28T20:19:02.598194Z" + "iopub.execute_input": "2024-08-30T05:14:12.163022Z", + "iopub.status.busy": "2024-08-30T05:14:12.162788Z", + "iopub.status.idle": "2024-08-30T05:14:13.678769Z", + "shell.execute_reply": "2024-08-30T05:14:13.678094Z" } }, "outputs": [ @@ -1997,7 +1996,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... iexcitoncl\r\n", @@ -2015,7 +2014,13 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n", + ".... \r\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ "... iexcitoncl " ] }, @@ -2024,7 +2029,13 @@ "output_type": "stream", "text": [ "\r\n", - " ERROR Neighborlist size 21093\r\n", + " ERROR Neighborlist size 21093\r\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ " ERROR Pairs in jobfile [total:updated:incomplete] 8586:1:8585\r\n" ] }, @@ -2054,10 +2065,10 @@ "execution_count": 24, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:19:02.602059Z", - "iopub.status.busy": "2024-08-28T20:19:02.601869Z", - "iopub.status.idle": "2024-08-28T20:19:03.384715Z", - "shell.execute_reply": "2024-08-28T20:19:03.384188Z" + "iopub.execute_input": "2024-08-30T05:14:13.682351Z", + "iopub.status.busy": "2024-08-30T05:14:13.681869Z", + "iopub.status.idle": "2024-08-30T05:14:14.482872Z", + "shell.execute_reply": "2024-08-30T05:14:14.482177Z" } }, "outputs": [ @@ -2072,7 +2083,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... ianalyze\r\n", @@ -2125,10 +2136,10 @@ "execution_count": 25, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:19:03.387755Z", - "iopub.status.busy": "2024-08-28T20:19:03.387361Z", - "iopub.status.idle": "2024-08-28T20:19:03.498400Z", - "shell.execute_reply": "2024-08-28T20:19:03.497757Z" + "iopub.execute_input": "2024-08-30T05:14:14.486349Z", + "iopub.status.busy": "2024-08-30T05:14:14.485937Z", + "iopub.status.idle": "2024-08-30T05:14:14.597323Z", + "shell.execute_reply": "2024-08-30T05:14:14.596751Z" } }, "outputs": [ @@ -2199,10 +2210,10 @@ "execution_count": 26, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:19:03.501147Z", - "iopub.status.busy": "2024-08-28T20:19:03.500756Z", - "iopub.status.idle": "2024-08-28T20:19:04.384236Z", - "shell.execute_reply": "2024-08-28T20:19:04.383647Z" + "iopub.execute_input": "2024-08-30T05:14:14.600352Z", + "iopub.status.busy": "2024-08-30T05:14:14.599938Z", + "iopub.status.idle": "2024-08-30T05:14:15.503572Z", + "shell.execute_reply": "2024-08-30T05:14:15.502896Z" } }, "outputs": [ @@ -2217,7 +2228,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -2272,10 +2283,10 @@ "execution_count": 27, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:19:04.387436Z", - "iopub.status.busy": "2024-08-28T20:19:04.387058Z", - "iopub.status.idle": "2024-08-28T20:19:44.651029Z", - "shell.execute_reply": "2024-08-28T20:19:44.650400Z" + "iopub.execute_input": "2024-08-30T05:14:15.507038Z", + "iopub.status.busy": "2024-08-30T05:14:15.506625Z", + "iopub.status.idle": "2024-08-30T05:14:56.012879Z", + "shell.execute_reply": "2024-08-30T05:14:56.012183Z" } }, "outputs": [ @@ -2290,7 +2301,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -2308,13 +2319,7 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ + ".... \r\n", "... qmmm \r\n", "MST ERR Job file = 'qmmm_jobs.xml', cache size = 8\r\n", "MST ERR Initialize jobs from qmmm_jobs.xml" @@ -2342,38 +2347,38 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", + "T00 ERR ... Next job: ID = 0=> [ 0%] " + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", "T00 ERR ... Regions created\r\n", - "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -1.40057e+14\r\n", + "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -1.40064e+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 ... 2024-8-28 20:19:5 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n", - "T00 ERR ... 2024-8-28 20:19:5 --Inter Region SCF Iteration 1 of 50\r\n", - "T00 ERR ... 2024-8-28 20:19:5 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:5 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:5 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:16 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n", + "T00 ERR ... 2024-8-30 5:14:16 --Inter Region SCF Iteration 1 of 50\r\n", + "T00 ERR ... 2024-8-30 5:14:16 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:16 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:16 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:19:5 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:5 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:16 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:16 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 ... 2024-8-28 20:19:5 Loaded DFT Basis Set 3-21G with 17 functions" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:5 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:5 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-28 20:19:5 Smallest value of AOOverlap matrix is 0.0336407\r\n", - "T00 ERR ... 2024-8-28 20:19:5 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:5 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:14:16 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:17 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:17 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-30 5:14:17 Smallest value of AOOverlap matrix is 0.0336407\r\n", + "T00 ERR ... 2024-8-30 5:14:17 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:17 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", @@ -2383,10 +2388,10 @@ "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 ... 2024-8-28 20:19:5 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:19:5 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:5 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-28 20:19:5 1350 External sites\r\n", + "T00 ERR ... 2024-8-30 5:14:17 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:14:17 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:17 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-30 5:14:17 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", @@ -2446,19 +2451,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:5 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:5 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-28 20:19:5 Using hybrid functional with alpha=0.25" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:5 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-28 20:19:5 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:19:5 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:14:17 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:17 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-30 5:14:17 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:17 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-30 5:14:17 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:14:17 Calculating atom density for C" ] }, { @@ -2466,7 +2464,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:6 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:14:17 Calculating atom density for H" ] }, { @@ -2474,10 +2472,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:6 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-30 5:14:17 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:6 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:14:17 Iteration 1 of 100" ] }, { @@ -2485,11 +2483,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:6 Total Energy -40.1570486273\r\n", - "T00 ERR ... 2024-8-28 20:19:6 DIIs error 0.219689889334\r\n", - "T00 ERR ... 2024-8-28 20:19:6 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:14:17 Total Energy -40.1570486273\r\n", + "T00 ERR ... 2024-8-30 5:14:17 DIIs error 0.219689889334\r\n", + "T00 ERR ... 2024-8-30 5:14:17 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:6 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:14:17 Iteration 2 of 100" ] }, { @@ -2497,11 +2495,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:6 Total Energy -40.1929958671\r\n", - "T00 ERR ... 2024-8-28 20:19:6 DIIs error 0.128777833988\r\n", - "T00 ERR ... 2024-8-28 20:19:6 Delta Etot -0.0359472398464\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.1929958671\r\n", + "T00 ERR ... 2024-8-30 5:14:18 DIIs error 0.128777833988\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Delta Etot -0.0359472398464\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:6 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:14:18 Iteration 3 of 100" ] }, { @@ -2509,11 +2507,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.209483865\r\n", - "T00 ERR ... 2024-8-28 20:19:7 DIIs error 0.0793411431108\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Delta Etot -0.016487997892\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.209483865\r\n", + "T00 ERR ... 2024-8-30 5:14:18 DIIs error 0.0793411431108\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Delta Etot -0.0164879978921\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:7 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:14:18 Iteration 4 of 100" ] }, { @@ -2521,11 +2519,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.2401676261\r\n", - "T00 ERR ... 2024-8-28 20:19:7 DIIs error 0.0296047735871\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Delta Etot -0.03068376106\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.2401676261\r\n", + "T00 ERR ... 2024-8-30 5:14:18 DIIs error 0.0296047735871\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Delta Etot -0.03068376106\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:7 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:14:18 Iteration 5 of 100" ] }, { @@ -2533,11 +2531,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.24006075\r\n", - "T00 ERR ... 2024-8-28 20:19:7 DIIs error 0.0311802824608\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Delta Etot 0.00010687603767\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.24006075\r\n", + "T00 ERR ... 2024-8-30 5:14:18 DIIs error 0.0311802824608\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Delta Etot 0.000106876037719\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:7 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:14:18 Iteration 6 of 100" ] }, { @@ -2545,11 +2543,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.2424135955\r\n", - "T00 ERR ... 2024-8-28 20:19:7 DIIs error 0.000315586011646\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Delta Etot -0.00235284545871\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.2424135955\r\n", + "T00 ERR ... 2024-8-30 5:14:18 DIIs error 0.000315586011674\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Delta Etot -0.00235284545875\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:7 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:14:18 Iteration 7 of 100" ] }, { @@ -2557,11 +2555,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.2424138448\r\n", - "T00 ERR ... 2024-8-28 20:19:7 DIIs error 2.08700287481e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Delta Etot -2.49285371012e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.2424138448\r\n", + "T00 ERR ... 2024-8-30 5:14:18 DIIs error 2.08700287212e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Delta Etot -2.49285399434e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:7 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:14:18 Iteration 8 of 100" ] }, { @@ -2569,11 +2567,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.242413845\r\n", - "T00 ERR ... 2024-8-28 20:19:7 DIIs error 1.08550543721e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Delta Etot -2.62247112914e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.242413845\r\n", + "T00 ERR ... 2024-8-30 5:14:18 DIIs error 1.08550543514e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Delta Etot -2.62190269495e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:7 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:14:18 Iteration 9 of 100" ] }, { @@ -2581,11 +2579,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.2424138454\r\n", - "T00 ERR ... 2024-8-28 20:19:7 DIIs error 3.00317805501e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Delta Etot -4.09791311995e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.2424138454\r\n", + "T00 ERR ... 2024-8-30 5:14:18 DIIs error 3.00317799154e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Delta Etot -4.09841049986e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:7 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:14:18 Iteration 10 of 100" ] }, { @@ -2593,11 +2591,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2024-8-28 20:19:7 DIIs error 8.25971409024e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Delta Etot -3.22231130667e-11\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2024-8-30 5:14:18 DIIs error 8.25971391593e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Delta Etot -3.22017967846e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:7 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:14:18 Iteration 11 of 100" ] }, { @@ -2605,13 +2603,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2024-8-28 20:19:7 DIIs error 1.31691962691e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Delta Etot -2.52953213931e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Total Energy has converged to -2.52953214e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31691963e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Final Single Point Energy -40.2424138455 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Final Local Exc contribution -5.18435611699 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Final Non Local Ex contribution -1.63928269767 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2024-8-30 5:14:18 DIIs error 1.3169207982e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Delta Etot -2.55084842138e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Total Energy has converged to -2.55084842e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3169208e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Final Single Point Energy -40.2424138455 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Final Local Exc contribution -5.18435611699 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:18 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", @@ -2631,14 +2629,23 @@ "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 ... 2024-8-28 20:19:7 Electric Dipole is[e*bohr]:\r\n", - "\t\t dx=0.00699744426793\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Electric Dipole is[e*bohr]:\r\n", + "\t\t dx=0.00699744426794\r\n", "\t\t dy=0.00987002179615\r\n", - "\t\t dz=-0.00920995433495\r\n", + "\t\t dz=-0.00920995433494\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-28 20:19:7 DFT calculation took 1.808204265 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Evaluating interaction between polarregion 1 and qmregion 0" + "T00 ERR ... 2024-8-30 5:14:18 DFT calculation took 1.807366275 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Evaluating interaction between polarregion 1 and qmregion 0" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Starting Solving for classical polarization with 1380 degrees of freedom." ] }, { @@ -2646,14 +2653,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:19:7 CG: #iterations: 6, estimated error: 2.00536304568e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:19 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 ... 2024-8-28 20:19:8 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-30 5:14:19 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -2662,27 +2667,34 @@ "text": [ "\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=-40.24241385 RMS Dmat=0.1635648179 MaxDmat=2.034289803\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n", - "T00 ERR ... 2024-8-28 20:19:8 --Total Energy all regions -40.24211367\r\n", - "T00 ERR ... 2024-8-28 20:19:8 --Inter Region SCF Iteration 2 of 50\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n", + "T00 ERR ... 2024-8-30 5:14:19 --Total Energy all regions -40.24211367\r\n", + "T00 ERR ... 2024-8-30 5:14:19 --Inter Region SCF Iteration 2 of 50\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:19 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:19 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 ... 2024-8-28 20:19:8 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Loaded DFT Basis Set 3-21G with 17 functions" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:19 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", @@ -2692,10 +2704,10 @@ "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 ... 2024-8-28 20:19:8 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:19:8 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:8 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-28 20:19:8 1350 External sites\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:14:19 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:19 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-30 5:14:19 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", @@ -2755,9 +2767,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-8-30 5:14:19 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -2765,9 +2778,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:14:19 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Calculating atom density for C" ] }, { @@ -2775,7 +2787,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:14:20 Calculating atom density for H" ] }, { @@ -2783,10 +2795,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:8 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-30 5:14:20 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:8 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:14:20 Iteration 1 of 100" ] }, { @@ -2794,11 +2806,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.1612611508\r\n", - "T00 ERR ... 2024-8-28 20:19:9 DIIs error 0.219710694807\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.1612611508\r\n", + "T00 ERR ... 2024-8-30 5:14:20 DIIs error 0.219710694807\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:9 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:14:20 Iteration 2 of 100" ] }, { @@ -2806,11 +2818,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.1972265256\r\n", - "T00 ERR ... 2024-8-28 20:19:9 DIIs error 0.128786956338\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Delta Etot -0.0359653748476\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.1972265256\r\n", + "T00 ERR ... 2024-8-30 5:14:20 DIIs error 0.128786956338\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Delta Etot -0.0359653748476\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:9 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:14:20 Iteration 3 of 100" ] }, { @@ -2818,11 +2830,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2137233083\r\n", - "T00 ERR ... 2024-8-28 20:19:9 DIIs error 0.0793434828999\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Delta Etot -0.0164967826907\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.2137233083\r\n", + "T00 ERR ... 2024-8-30 5:14:20 DIIs error 0.0793434828999\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Delta Etot -0.0164967826907\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:9 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:14:20 Iteration 4 of 100" ] }, { @@ -2830,11 +2842,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2444216105\r\n", - "T00 ERR ... 2024-8-28 20:19:9 DIIs error 0.0296179574865\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Delta Etot -0.0306983021702\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.2444216105\r\n", + "T00 ERR ... 2024-8-30 5:14:20 DIIs error 0.0296179574865\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Delta Etot -0.0306983021702\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:9 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:14:20 Iteration 5 of 100" ] }, { @@ -2842,11 +2854,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2443154623\r\n", - "T00 ERR ... 2024-8-28 20:19:9 DIIs error 0.0311898024755\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Delta Etot 0.000106148163304\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.2443154623\r\n", + "T00 ERR ... 2024-8-30 5:14:20 DIIs error 0.0311898024755\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Delta Etot 0.000106148163269\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:9 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:14:20 Iteration 6 of 100" ] }, { @@ -2854,11 +2866,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2466692301\r\n", - "T00 ERR ... 2024-8-28 20:19:9 DIIs error 0.000313153880557\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Delta Etot -0.00235376778969\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.2466692301\r\n", + "T00 ERR ... 2024-8-30 5:14:20 DIIs error 0.000313153880578\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Delta Etot -0.00235376778969\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:9 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:14:20 Iteration 7 of 100" ] }, { @@ -2866,11 +2878,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2466694754\r\n", - "T00 ERR ... 2024-8-28 20:19:9 DIIs error 2.08661333551e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Delta Etot -2.45326269521e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.2466694754\r\n", + "T00 ERR ... 2024-8-30 5:14:20 DIIs error 2.08661333267e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Delta Etot -2.45326276627e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:9 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:14:20 Iteration 8 of 100" ] }, { @@ -2878,11 +2890,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2466694757\r\n", - "T00 ERR ... 2024-8-28 20:19:9 DIIs error 1.08473658686e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Delta Etot -2.62843968812e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.2466694757\r\n", + "T00 ERR ... 2024-8-30 5:14:20 DIIs error 1.08473658705e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Delta Etot -2.62843968812e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:9 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:14:20 Iteration 9 of 100" ] }, { @@ -2890,11 +2902,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2466694761\r\n", - "T00 ERR ... 2024-8-28 20:19:9 DIIs error 3.00633339243e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Delta Etot -4.08846290156e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.2466694761\r\n", + "T00 ERR ... 2024-8-30 5:14:20 DIIs error 3.00633338995e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Delta Etot -4.08853395584e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:9 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:14:20 Iteration 10 of 100" ] }, { @@ -2902,11 +2914,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2466694761\r\n", - "T00 ERR ... 2024-8-28 20:19:9 DIIs error 8.27826931999e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Delta Etot -3.2486013879e-11\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.2466694761\r\n", + "T00 ERR ... 2024-8-30 5:14:20 DIIs error 8.27826933813e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Delta Etot -3.24149596054e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:9 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:14:20 Iteration 11 of 100" ] }, { @@ -2914,13 +2926,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2466694761\r\n", - "T00 ERR ... 2024-8-28 20:19:9 DIIs error 1.32053663832e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Delta Etot -2.48689957516e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Total Energy has converged to -2.48689958e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32053664e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Final Single Point Energy -40.2466694761 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Final Local Exc contribution -5.18438664646 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Final Non Local Ex contribution -1.63929070408 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Total Energy -40.2466694761\r\n", + "T00 ERR ... 2024-8-30 5:14:21 DIIs error 1.32055706204e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Delta Etot -2.45847786573e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Total Energy has converged to -2.45847787e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32055706e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Final Single Point Energy -40.2466694761 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Final Local Exc contribution -5.18438664646 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:21 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", @@ -2940,14 +2952,14 @@ "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 ... 2024-8-28 20:19:9 Electric Dipole is[e*bohr]:\r\n", - "\t\t dx=0.00685376198586\r\n", - "\t\t dy=0.0092344596333\r\n", - "\t\t dz=-0.00815833189804\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Electric Dipole is[e*bohr]:\r\n", + "\t\t dx=0.00685376198585\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 ... 2024-8-28 20:19:9 DFT calculation took 1.800616713 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Evaluating interaction between polarregion 1 and qmregion 0" + "T00 ERR ... 2024-8-30 5:14:21 DFT calculation took 1.818349045 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Evaluating interaction between polarregion 1 and qmregion 0" ] }, { @@ -2955,14 +2967,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:19:10 CG: #iterations: 2, estimated error: 3.22550455152e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:14:21 CG: #iterations: 2, estimated error: 3.22550455152e-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 ... 2024-8-28 20:19:10 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Writing checkpoint to checkpoint_iter_2.hdf5" + "T00 ERR ... 2024-8-30 5:14:21 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Writing checkpoint to checkpoint_iter_2.hdf5" ] }, { @@ -2971,15 +2983,15 @@ "text": [ "\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 ... 2024-8-28 20:19:10 Region:polarregion 1 is converged deltaE=1.091127553e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:10 --Total Energy all regions -40.24636919\r\n", - "T00 ERR ... 2024-8-28 20:19:10 --Inter Region SCF Iteration 3 of 50\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Region:polarregion 1 is converged deltaE=1.091127552e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:21 --Total Energy all regions -40.24636919\r\n", + "T00 ERR ... 2024-8-30 5:14:21 --Inter Region SCF Iteration 3 of 50\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:21 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:21 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", @@ -2993,12 +3005,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:21 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", @@ -3008,10 +3020,10 @@ "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 ... 2024-8-28 20:19:10 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:19:10 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:10 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-28 20:19:10 1350 External sites\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:14:21 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:21 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-30 5:14:21 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", @@ -3071,9 +3083,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-8-30 5:14:21 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Using hybrid functional with alpha=0.25" ] }, { @@ -3081,9 +3093,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:14:21 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Calculating atom density for C" ] }, { @@ -3091,7 +3103,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:14:22 Calculating atom density for H" ] }, { @@ -3099,10 +3111,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:11 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-30 5:14:22 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:11 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:14:22 Iteration 1 of 100" ] }, { @@ -3110,11 +3122,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.1612759261\r\n", - "T00 ERR ... 2024-8-28 20:19:11 DIIs error 0.219710748579\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:14:22 Total Energy -40.1612759261\r\n", + "T00 ERR ... 2024-8-30 5:14:22 DIIs error 0.219710748579\r\n", + "T00 ERR ... 2024-8-30 5:14:22 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:11 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:14:22 Iteration 2 of 100" ] }, { @@ -3122,11 +3134,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.197241349\r\n", - "T00 ERR ... 2024-8-28 20:19:11 DIIs error 0.128786978886\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Delta Etot -0.0359654229423\r\n", + "T00 ERR ... 2024-8-30 5:14:22 Total Energy -40.197241349\r\n", + "T00 ERR ... 2024-8-30 5:14:22 DIIs error 0.128786978886\r\n", + "T00 ERR ... 2024-8-30 5:14:22 Delta Etot -0.0359654229422\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:11 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:14:22 Iteration 3 of 100" ] }, { @@ -3134,11 +3146,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.2137381549\r\n", - "T00 ERR ... 2024-8-28 20:19:11 DIIs error 0.079343488077\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Delta Etot -0.0164968058627\r\n", + "T00 ERR ... 2024-8-30 5:14:22 Total Energy -40.2137381549\r\n", + "T00 ERR ... 2024-8-30 5:14:22 DIIs error 0.079343488077\r\n", + "T00 ERR ... 2024-8-30 5:14:22 Delta Etot -0.0164968058627\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:11 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:14:22 Iteration 4 of 100" ] }, { @@ -3146,11 +3158,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.2444364958\r\n", - "T00 ERR ... 2024-8-28 20:19:11 DIIs error 0.0296179019705\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Delta Etot -0.030698340932\r\n", + "T00 ERR ... 2024-8-30 5:14:22 Total Energy -40.2444364958\r\n", + "T00 ERR ... 2024-8-30 5:14:22 DIIs error 0.0296179019705\r\n", + "T00 ERR ... 2024-8-30 5:14:22 Delta Etot -0.030698340932\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:11 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:14:22 Iteration 5 of 100" ] }, { @@ -3158,11 +3170,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.2443303494\r\n", - "T00 ERR ... 2024-8-28 20:19:11 DIIs error 0.0311897389336\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Delta Etot 0.000106146392703\r\n", + "T00 ERR ... 2024-8-30 5:14:22 Total Energy -40.2443303494\r\n", + "T00 ERR ... 2024-8-30 5:14:22 DIIs error 0.0311897389336\r\n", + "T00 ERR ... 2024-8-30 5:14:22 Delta Etot 0.000106146392653\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:11 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:14:22 Iteration 6 of 100" ] }, { @@ -3170,11 +3182,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.2466841197\r\n", - "T00 ERR ... 2024-8-28 20:19:11 DIIs error 0.000313148403332\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Delta Etot -0.00235377025967\r\n", + "T00 ERR ... 2024-8-30 5:14:22 Total Energy -40.2466841197\r\n", + "T00 ERR ... 2024-8-30 5:14:22 DIIs error 0.000313148403282\r\n", + "T00 ERR ... 2024-8-30 5:14:22 Delta Etot -0.00235377025966\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:11 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:14:22 Iteration 7 of 100" ] }, { @@ -3182,11 +3194,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.246684365\r\n", - "T00 ERR ... 2024-8-28 20:19:11 DIIs error 2.08661170682e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Delta Etot -2.45316719827e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:22 Total Energy -40.246684365\r\n", + "T00 ERR ... 2024-8-30 5:14:22 DIIs error 2.08661170724e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:22 Delta Etot -2.45316726932e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:11 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:14:22 Iteration 8 of 100" ] }, { @@ -3194,11 +3206,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.2466843652\r\n", - "T00 ERR ... 2024-8-28 20:19:11 DIIs error 1.08473724959e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Delta Etot -2.6271607112e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Total Energy -40.2466843652\r\n", + "T00 ERR ... 2024-8-30 5:14:23 DIIs error 1.08473725049e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Delta Etot -2.62744492829e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:11 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:14:23 Iteration 9 of 100" ] }, { @@ -3206,11 +3218,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.2466843657\r\n", - "T00 ERR ... 2024-8-28 20:19:11 DIIs error 3.00657688444e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Delta Etot -4.08896028148e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Total Energy -40.2466843657\r\n", + "T00 ERR ... 2024-8-30 5:14:23 DIIs error 3.00657690658e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Delta Etot -4.08903133575e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:11 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:14:23 Iteration 10 of 100" ] }, { @@ -3218,11 +3230,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Total Energy -40.2466843657\r\n", - "T00 ERR ... 2024-8-28 20:19:12 DIIs error 8.27926716656e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Delta Etot -3.25641735799e-11\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Total Energy -40.2466843657\r\n", + "T00 ERR ... 2024-8-30 5:14:23 DIIs error 8.27926701946e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Delta Etot -3.24575921695e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:12 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:14:23 Iteration 11 of 100" ] }, { @@ -3230,13 +3242,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Total Energy -40.2466843657\r\n", - "T00 ERR ... 2024-8-28 20:19:12 DIIs error 1.32047695736e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Delta Etot -2.40873987423e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Total Energy has converged to -2.40873987e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32047696e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Final Single Point Energy -40.2466843657 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Final Local Exc contribution -5.18438673299 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Final Non Local Ex contribution -1.6392907273 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Total Energy -40.2466843657\r\n", + "T00 ERR ... 2024-8-30 5:14:23 DIIs error 1.32047817996e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Delta Etot -2.48689957516e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Total Energy has converged to -2.48689958e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32047818e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Final Single Point Energy -40.2466843657 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Final Local Exc contribution -5.18438673299 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:23 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", @@ -3256,14 +3268,14 @@ "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 ... 2024-8-28 20:19:12 Electric Dipole is[e*bohr]:\r\n", - "\t\t dx=0.00684943426421\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Electric Dipole is[e*bohr]:\r\n", + "\t\t dx=0.0068494342642\r\n", "\t\t dy=0.00921442548664\r\n", - "\t\t dz=-0.00812527464212\r\n", + "\t\t dz=-0.00812527464213\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-28 20:19:12 DFT calculation took 1.805658153 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Evaluating interaction between polarregion 1 and qmregion 0" + "T00 ERR ... 2024-8-30 5:14:23 DFT calculation took 1.813955703 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Evaluating interaction between polarregion 1 and qmregion 0" ] }, { @@ -3271,14 +3283,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:19:12 CG: #iterations: 0, estimated error: 1.83589513127e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:14:23 CG: #iterations: 0, estimated error: 1.83589512985e-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 ... 2024-8-28 20:19:12 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Writing checkpoint to checkpoint_iter_3.hdf5" + "T00 ERR ... 2024-8-30 5:14:23 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Writing checkpoint to checkpoint_iter_3.hdf5" ] }, { @@ -3286,47 +3298,47 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is converged deltaE=-1.488956953e-05 RMS Dmat=2.039532388e-06 MaxDmat=1.056655173e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Region:polarregion 1 is converged deltaE=2.832848319e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:12 --Total Energy all regions -40.24638408\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Job converged after 3 iterations.\r\n", + "T00 ERR ... Region:qmregion 0 is converged deltaE=-1.488956961e-05 RMS Dmat=2.039532386e-06 MaxDmat=1.05665517e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Region:polarregion 1 is converged deltaE=2.832838598e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:23 --Total Energy all regions -40.24638408\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Job converged after 3 iterations.\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 ... Initial state: s1\r\n", - "T00 ERR ... Using overlap filter with threshold 0.8" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "T00 ERR ... Using overlap filter with threshold 0.8\r\n", "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n", "T00 ERR ... Id: 1 type: 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 ... 2024-8-28 20:19:12 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n", - "T00 ERR ... 2024-8-28 20:19:12 --Inter Region SCF Iteration 1 of 50\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n", + "T00 ERR ... 2024-8-30 5:14:23 --Inter Region SCF Iteration 1 of 50\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:23 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:23 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 ... 2024-8-28 20:19:12 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Loaded DFT Basis Set 3-21G with 17 functions" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:23 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", @@ -3336,10 +3348,10 @@ "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 ... 2024-8-28 20:19:12 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:19:12 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:12 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-28 20:19:12 1350 External sites\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:14:23 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:23 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-30 5:14:23 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", @@ -3399,12 +3411,19 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:14:23 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Calculating atom density for C" ] }, { @@ -3412,7 +3431,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:13 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:14:24 Calculating atom density for H" ] }, { @@ -3420,10 +3439,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:13 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-30 5:14:24 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:13 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:14:24 Iteration 1 of 100" ] }, { @@ -3431,11 +3450,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:13 Total Energy -40.1570486273\r\n", - "T00 ERR ... 2024-8-28 20:19:13 DIIs error 0.219689889334\r\n", - "T00 ERR ... 2024-8-28 20:19:13 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:14:24 Total Energy -40.1570486273\r\n", + "T00 ERR ... 2024-8-30 5:14:24 DIIs error 0.219689889334\r\n", + "T00 ERR ... 2024-8-30 5:14:24 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:13 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:14:24 Iteration 2 of 100" ] }, { @@ -3443,11 +3462,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:13 Total Energy -40.1929958671\r\n", - "T00 ERR ... 2024-8-28 20:19:13 DIIs error 0.128777833988\r\n", - "T00 ERR ... 2024-8-28 20:19:13 Delta Etot -0.0359472398464\r\n", + "T00 ERR ... 2024-8-30 5:14:24 Total Energy -40.1929958671\r\n", + "T00 ERR ... 2024-8-30 5:14:24 DIIs error 0.128777833988\r\n", + "T00 ERR ... 2024-8-30 5:14:24 Delta Etot -0.0359472398464\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:13 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:14:24 Iteration 3 of 100" ] }, { @@ -3455,11 +3474,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:13 Total Energy -40.209483865\r\n", - "T00 ERR ... 2024-8-28 20:19:13 DIIs error 0.0793411431108\r\n", - "T00 ERR ... 2024-8-28 20:19:13 Delta Etot -0.016487997892\r\n", + "T00 ERR ... 2024-8-30 5:14:24 Total Energy -40.209483865\r\n", + "T00 ERR ... 2024-8-30 5:14:24 DIIs error 0.0793411431108\r\n", + "T00 ERR ... 2024-8-30 5:14:24 Delta Etot -0.0164879978921\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:13 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:14:24 Iteration 4 of 100" ] }, { @@ -3467,11 +3486,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:13 Total Energy -40.2401676261\r\n", - "T00 ERR ... 2024-8-28 20:19:13 DIIs error 0.0296047735871\r\n", - "T00 ERR ... 2024-8-28 20:19:13 Delta Etot -0.03068376106\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Total Energy -40.2401676261\r\n", + "T00 ERR ... 2024-8-30 5:14:25 DIIs error 0.0296047735871\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Delta Etot -0.0306837610599\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:13 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:14:25 Iteration 5 of 100" ] }, { @@ -3479,11 +3498,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:13 Total Energy -40.24006075\r\n", - "T00 ERR ... 2024-8-28 20:19:13 DIIs error 0.0311802824608\r\n", - "T00 ERR ... 2024-8-28 20:19:13 Delta Etot 0.000106876037684\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Total Energy -40.24006075\r\n", + "T00 ERR ... 2024-8-30 5:14:25 DIIs error 0.0311802824608\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Delta Etot 0.000106876037655\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:13 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:14:25 Iteration 6 of 100" ] }, { @@ -3491,11 +3510,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:13 Total Energy -40.2424135955\r\n", - "T00 ERR ... 2024-8-28 20:19:13 DIIs error 0.000315586011667\r\n", - "T00 ERR ... 2024-8-28 20:19:13 Delta Etot -0.0023528454587\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Total Energy -40.2424135955\r\n", + "T00 ERR ... 2024-8-30 5:14:25 DIIs error 0.000315586011736\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Delta Etot -0.00235284545871\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:13 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:14:25 Iteration 7 of 100" ] }, { @@ -3503,11 +3522,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Total Energy -40.2424138448\r\n", - "T00 ERR ... 2024-8-28 20:19:14 DIIs error 2.08700287252e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Delta Etot -2.49285442067e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Total Energy -40.2424138448\r\n", + "T00 ERR ... 2024-8-30 5:14:25 DIIs error 2.08700287406e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Delta Etot -2.49285349696e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:14 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:14:25 Iteration 8 of 100" ] }, { @@ -3515,11 +3534,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Total Energy -40.242413845\r\n", - "T00 ERR ... 2024-8-28 20:19:14 DIIs error 1.08550543426e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Delta Etot -2.62218691205e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Total Energy -40.242413845\r\n", + "T00 ERR ... 2024-8-30 5:14:25 DIIs error 1.08550543504e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Delta Etot -2.62275534624e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:14 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:14:25 Iteration 9 of 100" ] }, { @@ -3527,11 +3546,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Total Energy -40.2424138454\r\n", - "T00 ERR ... 2024-8-28 20:19:14 DIIs error 3.00317800053e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Delta Etot -4.09762890285e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Total Energy -40.2424138454\r\n", + "T00 ERR ... 2024-8-30 5:14:25 DIIs error 3.00317801209e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Delta Etot -4.09755784858e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:14 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:14:25 Iteration 10 of 100" ] }, { @@ -3539,11 +3558,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2024-8-28 20:19:14 DIIs error 8.25971411714e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Delta Etot -3.22586402035e-11\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2024-8-30 5:14:25 DIIs error 8.25971413361e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Delta Etot -3.22728510582e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:14 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:14:25 Iteration 11 of 100" ] }, { @@ -3551,13 +3570,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2024-8-28 20:19:14 DIIs error 1.31692757312e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Delta Etot -2.50111042988e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Total Energy has converged to -2.50111043e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692757e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Final Single Point Energy -40.2424138455 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Final Local Exc contribution -5.18435611699 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Final Non Local Ex contribution -1.63928269767 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2024-8-30 5:14:25 DIIs error 1.31692051543e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Delta Etot -2.52953213931e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Total Energy has converged to -2.52953214e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692052e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Final Single Point Energy -40.2424138455 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Final Local Exc contribution -5.18435611699 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:25 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", @@ -3577,17 +3596,17 @@ "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 ... 2024-8-28 20:19:14 Electric Dipole is[e*bohr]:\r\n", - "\t\t dx=0.00699744426794\r\n", + "T00 ERR ... 2024-8-30 5:14:25 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", + "\t\t dz=-0.00920995433494\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-28 20:19:14 DFT calculation took 1.839329499 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:14 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:14 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:14 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:25 DFT calculation took 1.842486882 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:25 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:25 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:25 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-28 20:19:14 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:25 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", @@ -3602,18 +3621,22 @@ "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 ... 2024-8-28 20:19:14 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-28 20:19:14 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-30 5:14:25 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:25 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 ... 2024-8-28 20:19:14 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Loaded Auxbasis Set aux-def2-svp" + "T00 ERR ... 2024-8-30 5:14:25 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:25 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:25 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -3621,10 +3644,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:14 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:14 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-30 5:14:25 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-30 5:14:25 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -3632,10 +3655,6 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-28 20:19:14 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-28 20:19:14 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", @@ -3655,8 +3674,8 @@ "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 ... 2024-8-28 20:19:14 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-28 20:19:14 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:25 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-30 5:14:25 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", @@ -3675,32 +3694,25 @@ "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 ... 2024-8-28 20:19:14 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:14 GW calculation took 0.134347634 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:14 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:14 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:14 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:14 0 20 \t 1.31e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:14 1 35 \t 1.50e-02 \t 0.00% converged" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:14 2 50 \t 8.18e-04 \t 20.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:14 3 61 \t 7.36e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:14-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:14- Davidson ran for 0.010480546secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:14-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-30 5:14:25 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:25 GW calculation took 0.133006635 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:25 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:25 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:25 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:25 0 20 \t 1.31e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:25 1 35 \t 1.50e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:25 2 50 \t 8.18e-04 \t 20.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:25 3 61 \t 7.36e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:25-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:25- Davidson ran for 0.007721046secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:25-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:25 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 = +23.0868 = -11.4212\r\n", + "T00 ERR ... T = 1 Omega = +11.665683099747 eV lamdba = +106.29 nm = +23.0868 = -11.4212\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 2 Omega = +11.774993919837 eV lamdba = +105.31 nm = +23.0191 = -11.2441\r\n", "T00 ERR ... \r\n", @@ -3721,21 +3733,21 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 10 Omega = +14.350510850864 eV lamdba = +86.41 nm = +22.8512 = -8.5007\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:14 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:14 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:14 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:14 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:14 0 20 \t 1.27e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:14 1 35 \t 1.28e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:14 2 50 \t 9.49e-04 \t 50.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:14 3 60 \t 3.43e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:14-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:14- Davidson ran for 0.007876222secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:14-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-30 5:14:25 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:25 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:25 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:25 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:25 0 20 \t 1.27e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:25 1 35 \t 1.28e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:25 2 50 \t 9.49e-04 \t 50.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:25 3 60 \t 3.43e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:25-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:25- Davidson ran for 0.007984634secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:25-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:25 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 = +21.2565 = +1.0501 = -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", @@ -3760,10 +3772,10 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0126 dy = +0.0115 dz = +0.0046 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.968897773932 eV lamdba = +82.84 nm = +22.8328 = +0.7085 = -8.5725\r\n", - "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 ... 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 = +22.8504 = +0.7057 = -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 = +23.1898 = +2.2410 = -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", @@ -3772,12 +3784,12 @@ "T00 ERR ... S = 10 Omega = +16.024580356910 eV lamdba = +77.38 nm = +23.2167 = +2.3086 = -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 ... 2024-8-28 20:19:14 BSE calculation took 0.021058639 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:14 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-30 5:14:25 BSE calculation took 0.018368451 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:25 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 ... 2024-8-28 20:19:14 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -3786,8 +3798,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Starting Solving for classical polarization with 1380 degrees of freedom." + "T00 ERR ... 2024-8-30 5:14:26 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:14:26 CG: #iterations: 6, estimated error: 2.1616342707e-05" ] }, { @@ -3795,12 +3808,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:14 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 ... 2024-8-28 20:19:14 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-30 5:14:26 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -3809,34 +3821,27 @@ "text": [ "\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=-39.73212931 RMS Dmat=0.5787798587 MaxDmat=6.406590116\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n", - "T00 ERR ... 2024-8-28 20:19:14 --Total Energy all regions -39.73109965\r\n", - "T00 ERR ... 2024-8-28 20:19:14 --Inter Region SCF Iteration 2 of 50\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n", + "T00 ERR ... 2024-8-30 5:14:26 --Total Energy all regions -39.73109965\r\n", + "T00 ERR ... 2024-8-30 5:14:26 --Inter Region SCF Iteration 2 of 50\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:26 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:26 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 ... 2024-8-28 20:19:14 Loaded DFT Basis Set 3-21G with 17 functions" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:26 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", @@ -3846,10 +3851,10 @@ "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 ... 2024-8-28 20:19:14 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:19:14 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:14 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-28 20:19:14 1350 External sites\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:14:26 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:26 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-30 5:14:26 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", @@ -3909,19 +3914,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:15 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:15 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-28 20:19:15 Using hybrid functional with alpha=0.25" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:15 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-28 20:19:15 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:19:15 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:14:26 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Calculating atom density for C" ] }, { @@ -3929,7 +3927,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:15 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:14:27 Calculating atom density for H" ] }, { @@ -3937,10 +3935,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:15 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-30 5:14:27 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:15 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:14:27 Iteration 1 of 100" ] }, { @@ -3948,11 +3946,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:15 Total Energy -40.14677432\r\n", - "T00 ERR ... 2024-8-28 20:19:15 DIIs error 0.219658442692\r\n", - "T00 ERR ... 2024-8-28 20:19:15 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.14677432\r\n", + "T00 ERR ... 2024-8-30 5:14:27 DIIs error 0.219658442692\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:15 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:14:27 Iteration 2 of 100" ] }, { @@ -3960,11 +3958,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.1826940559\r\n", - "T00 ERR ... 2024-8-28 20:19:16 DIIs error 0.128764565669\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Delta Etot -0.0359197359127\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.1826940559\r\n", + "T00 ERR ... 2024-8-30 5:14:27 DIIs error 0.128764565669\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Delta Etot -0.0359197359127\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:14:27 Iteration 3 of 100" ] }, { @@ -3972,11 +3970,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.1991688244\r\n", - "T00 ERR ... 2024-8-28 20:19:16 DIIs error 0.079338018363\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Delta Etot -0.0164747684455\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.1991688244\r\n", + "T00 ERR ... 2024-8-30 5:14:27 DIIs error 0.079338018363\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Delta Etot -0.0164747684455\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:14:27 Iteration 4 of 100" ] }, { @@ -3984,11 +3982,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.2298305277\r\n", - "T00 ERR ... 2024-8-28 20:19:16 DIIs error 0.0296198858708\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Delta Etot -0.030661703319\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.2298305277\r\n", + "T00 ERR ... 2024-8-30 5:14:27 DIIs error 0.0296198858708\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Delta Etot -0.0306617033189\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:14:27 Iteration 5 of 100" ] }, { @@ -3996,11 +3994,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.2297226299\r\n", - "T00 ERR ... 2024-8-28 20:19:16 DIIs error 0.0311999755746\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Delta Etot 0.000107897781817\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.2297226299\r\n", + "T00 ERR ... 2024-8-30 5:14:27 DIIs error 0.0311999755746\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Delta Etot 0.000107897781845\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:14:27 Iteration 6 of 100" ] }, { @@ -4008,11 +4006,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.232074057\r\n", - "T00 ERR ... 2024-8-28 20:19:16 DIIs error 0.000319005894063\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Delta Etot -0.00235142707844\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.232074057\r\n", + "T00 ERR ... 2024-8-30 5:14:27 DIIs error 0.000319005894143\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Delta Etot -0.00235142707853\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:14:27 Iteration 7 of 100" ] }, { @@ -4020,11 +4018,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.2320743119\r\n", - "T00 ERR ... 2024-8-28 20:19:16 DIIs error 2.0804224395e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Delta Etot -2.54917495113e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.2320743119\r\n", + "T00 ERR ... 2024-8-30 5:14:27 DIIs error 2.08042244306e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Delta Etot -2.54917445375e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:14:27 Iteration 8 of 100" ] }, { @@ -4032,11 +4030,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.2320743122\r\n", - "T00 ERR ... 2024-8-28 20:19:16 DIIs error 1.08535260556e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Delta Etot -2.54985366155e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.2320743122\r\n", + "T00 ERR ... 2024-8-30 5:14:27 DIIs error 1.08535260934e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Delta Etot -2.55013787864e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:14:27 Iteration 9 of 100" ] }, { @@ -4044,11 +4042,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.2320743126\r\n", - "T00 ERR ... 2024-8-28 20:19:16 DIIs error 3.02455660219e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Delta Etot -4.09215772379e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.2320743126\r\n", + "T00 ERR ... 2024-8-30 5:14:27 DIIs error 3.02455670193e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Delta Etot -4.09215772379e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:14:27 Iteration 10 of 100" ] }, { @@ -4056,11 +4054,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.2320743126\r\n", - "T00 ERR ... 2024-8-28 20:19:16 DIIs error 8.29597252827e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Delta Etot -3.26707549902e-11\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.2320743126\r\n", + "T00 ERR ... 2024-8-30 5:14:27 DIIs error 8.29597291794e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Delta Etot -3.26778604176e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:14:27 Iteration 11 of 100" ] }, { @@ -4068,13 +4066,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.2320743126\r\n", - "T00 ERR ... 2024-8-28 20:19:16 DIIs error 1.36677982165e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Delta Etot -2.65742983174e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Total Energy has converged to -2.65742983e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36677982e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Final Single Point Energy -40.2320743126 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Final Local Exc contribution -5.1843025672 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Final Non Local Ex contribution -1.63926814108 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Total Energy -40.2320743126\r\n", + "T00 ERR ... 2024-8-30 5:14:28 DIIs error 1.36678994349e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Delta Etot -2.6147972676e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Total Energy has converged to -2.61479727e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36678994e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Final Single Point Energy -40.2320743126 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Final Local Exc contribution -5.1843025672 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:28 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", @@ -4094,17 +4092,17 @@ "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 ... 2024-8-28 20:19:16 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.011273463217\r\n", "\t\t dy=0.0290091967915\r\n", - "\t\t dz=-0.0123141534073\r\n", + "\t\t dz=-0.0123141534072\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-28 20:19:16 DFT calculation took 1.803577403 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:16 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:16 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:16 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:28 DFT calculation took 1.811626589 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:28 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:28 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:28 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-28 20:19:16 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:28 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", @@ -4119,18 +4117,22 @@ "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 ... 2024-8-28 20:19:16 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-30 5:14:28 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:28 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 ... 2024-8-28 20:19:16 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Loaded Auxbasis Set aux-def2-svp" + "T00 ERR ... 2024-8-30 5:14:28 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:28 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:28 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -4138,10 +4140,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-30 5:14:28 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-30 5:14:28 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -4149,10 +4151,6 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-28 20:19:16 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", @@ -4172,8 +4170,8 @@ "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 ... 2024-8-28 20:19:16 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:28 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-30 5:14:28 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", @@ -4192,23 +4190,23 @@ "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 ... 2024-8-28 20:19:16 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:16 GW calculation took 0.130574682 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:16 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:16 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:16 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:16 1 35 \t 1.45e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:16 2 50 \t 8.75e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:16 3 62 \t 3.03e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:16-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:16- Davidson ran for 0.007522747secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:16-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-30 5:14:28 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:28 GW calculation took 0.135070502 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:28 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:28 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:28 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:28 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:28 1 35 \t 1.45e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:28 2 50 \t 8.75e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:28 3 62 \t 3.03e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:28-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:28- Davidson ran for 0.007660268secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:28-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:28 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 = +22.8814 = -11.2618\r\n", "T00 ERR ... \r\n", @@ -4232,34 +4230,27 @@ "T00 ERR ... T = 10 Omega = +14.358765186901 eV lamdba = +86.36 nm = +22.8525 = -8.4937\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 59.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:16 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:16 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:16 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:16 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:16 2 50 \t 9.29e-04 \t 40.00% converged" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:16 3 61 \t 3.27e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:16-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:16- Davidson ran for 0.008831029secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:16-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-30 5:14:28 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:28 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:28 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:28 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:28 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:28 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:28 2 50 \t 9.29e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:28 3 61 \t 3.27e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:28-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:28- Davidson ran for 0.008201092secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:28-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:28 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 = +21.2270 = +1.0021 = -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 ... HOMO-0 -> LUMO+0 : 99.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 2 Omega = +13.911334530854 eV lamdba = +89.14 nm = +21.2962 = +1.0487 = -8.4336\r\n", + "T00 ERR ... S = 2 Omega = +13.911334530855 eV lamdba = +89.14 nm = +21.2962 = +1.0487 = -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", @@ -4271,15 +4262,15 @@ "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 = +22.7986 = +0.2993 = -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 ... S = 5 Omega = +14.603053905138 eV lamdba = +84.91 nm = +22.7986 = +0.2993 = -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", "T00 ERR ... S = 6 Omega = +14.628354968692 eV lamdba = +84.77 nm = +22.8413 = +0.2732 = -8.4861\r\n", - "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 ... 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 = +22.8486 = +0.7042 = -8.5702\r\n", + "T00 ERR ... S = 7 Omega = +14.982533297410 eV lamdba = +82.76 nm = +22.8486 = +0.7042 = -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 = +22.8816 = +0.6835 = -8.5641\r\n", @@ -4290,14 +4281,14 @@ "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 = +23.2244 = +2.2960 = -9.4906\r\n", + "T00 ERR ... S = 10 Omega = +16.029823152365 eV lamdba = +77.36 nm = +23.2244 = +2.2960 = -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 ... 2024-8-28 20:19:16 BSE calculation took 0.018668578 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:16 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-30 5:14:28 BSE calculation took 0.018445717 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:28 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -4306,21 +4297,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Starting Solving for classical polarization with 1380 degrees of freedom." - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:17 CG: #iterations: 6, estimated error: 2.17453665036e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:14:28 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 ... 2024-8-28 20:19:17 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Writing checkpoint to checkpoint_iter_2.hdf5" + "T00 ERR ... 2024-8-30 5:14:28 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Writing checkpoint to checkpoint_iter_2.hdf5" ] }, { @@ -4329,34 +4313,27 @@ "text": [ "\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=0.009162925927 RMS Dmat=0.03746356495 MaxDmat=0.1802321855\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n", - "T00 ERR ... 2024-8-28 20:19:17 --Total Energy all regions -39.72152455\r\n", - "T00 ERR ... 2024-8-28 20:19:17 --Inter Region SCF Iteration 3 of 50\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n", + "T00 ERR ... 2024-8-30 5:14:28 --Total Energy all regions -39.72152455\r\n", + "T00 ERR ... 2024-8-30 5:14:28 --Inter Region SCF Iteration 3 of 50\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:28 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:28 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 ... 2024-8-28 20:19:17 Loaded DFT Basis Set 3-21G with 17 functions" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:28 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", @@ -4366,10 +4343,10 @@ "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 ... 2024-8-28 20:19:17 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:19:17 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:17 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-28 20:19:17 1350 External sites\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:14:28 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:28 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-30 5:14:28 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", @@ -4429,9 +4406,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-8-30 5:14:28 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Calculating atom density for C" ] }, { @@ -4439,9 +4419,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:14:29 Calculating atom density for H" ] }, { @@ -4449,18 +4427,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Calculating atom density for H" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:18 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-30 5:14:29 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:18 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:14:29 Iteration 1 of 100" ] }, { @@ -4468,11 +4438,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Total Energy -40.1461104361\r\n", - "T00 ERR ... 2024-8-28 20:19:18 DIIs error 0.219657090107\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:14:29 Total Energy -40.1461104361\r\n", + "T00 ERR ... 2024-8-30 5:14:29 DIIs error 0.219657090107\r\n", + "T00 ERR ... 2024-8-30 5:14:29 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:18 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:14:29 Iteration 2 of 100" ] }, { @@ -4480,11 +4450,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Total Energy -40.1820291538\r\n", - "T00 ERR ... 2024-8-28 20:19:18 DIIs error 0.128764191557\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Delta Etot -0.0359187177227\r\n", + "T00 ERR ... 2024-8-30 5:14:29 Total Energy -40.1820291538\r\n", + "T00 ERR ... 2024-8-30 5:14:29 DIIs error 0.128764191557\r\n", + "T00 ERR ... 2024-8-30 5:14:29 Delta Etot -0.0359187177227\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:18 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:14:29 Iteration 3 of 100" ] }, { @@ -4492,11 +4462,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Total Energy -40.1985034856\r\n", - "T00 ERR ... 2024-8-28 20:19:18 DIIs error 0.0793380177009\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Delta Etot -0.016474331752\r\n", + "T00 ERR ... 2024-8-30 5:14:29 Total Energy -40.1985034856\r\n", + "T00 ERR ... 2024-8-30 5:14:29 DIIs error 0.0793380177009\r\n", + "T00 ERR ... 2024-8-30 5:14:29 Delta Etot -0.0164743317519\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:18 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:14:29 Iteration 4 of 100" ] }, { @@ -4504,11 +4474,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Total Energy -40.2291644176\r\n", - "T00 ERR ... 2024-8-28 20:19:18 DIIs error 0.0296232169398\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Delta Etot -0.0306609320061\r\n", + "T00 ERR ... 2024-8-30 5:14:29 Total Energy -40.2291644176\r\n", + "T00 ERR ... 2024-8-30 5:14:29 DIIs error 0.0296232169398\r\n", + "T00 ERR ... 2024-8-30 5:14:29 Delta Etot -0.0306609320061\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:18 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:14:29 Iteration 5 of 100" ] }, { @@ -4516,11 +4486,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Total Energy -40.2290565164\r\n", - "T00 ERR ... 2024-8-28 20:19:18 DIIs error 0.0312032228138\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Delta Etot 0.000107901128779\r\n", + "T00 ERR ... 2024-8-30 5:14:29 Total Energy -40.2290565164\r\n", + "T00 ERR ... 2024-8-30 5:14:29 DIIs error 0.0312032228138\r\n", + "T00 ERR ... 2024-8-30 5:14:29 Delta Etot 0.000107901128757\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:18 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:14:29 Iteration 6 of 100" ] }, { @@ -4528,11 +4498,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Total Energy -40.2314078768\r\n", - "T00 ERR ... 2024-8-28 20:19:18 DIIs error 0.000319032567225\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Delta Etot -0.00235136040769\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Total Energy -40.2314078768\r\n", + "T00 ERR ... 2024-8-30 5:14:30 DIIs error 0.000319032567259\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Delta Etot -0.0023513604077\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:18 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:14:30 Iteration 7 of 100" ] }, { @@ -4540,11 +4510,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Total Energy -40.2314081318\r\n", - "T00 ERR ... 2024-8-28 20:19:18 DIIs error 2.06134472045e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Delta Etot -2.54969258151e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Total Energy -40.2314081318\r\n", + "T00 ERR ... 2024-8-30 5:14:30 DIIs error 2.06134472093e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Delta Etot -2.5496915157e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:18 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:14:30 Iteration 8 of 100" ] }, { @@ -4552,11 +4522,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Total Energy -40.2314081321\r\n", - "T00 ERR ... 2024-8-28 20:19:18 DIIs error 1.08375740508e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Delta Etot -2.48583376106e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Total Energy -40.2314081321\r\n", + "T00 ERR ... 2024-8-30 5:14:30 DIIs error 1.08375740431e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Delta Etot -2.48675746661e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:18 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:14:30 Iteration 9 of 100" ] }, { @@ -4564,11 +4534,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Total Energy -40.2314081325\r\n", - "T00 ERR ... 2024-8-28 20:19:19 DIIs error 3.25965792544e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Delta Etot -3.98770794163e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Total Energy -40.2314081325\r\n", + "T00 ERR ... 2024-8-30 5:14:30 DIIs error 3.25965791268e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Delta Etot -3.98728161599e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:19 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:14:30 Iteration 10 of 100" ] }, { @@ -4576,11 +4546,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Total Energy -40.2314081325\r\n", - "T00 ERR ... 2024-8-28 20:19:19 DIIs error 8.88688273995e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Delta Etot -3.90940613215e-11\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Total Energy -40.2314081325\r\n", + "T00 ERR ... 2024-8-30 5:14:30 DIIs error 8.88688268585e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Delta Etot -3.91366938857e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:19 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:14:30 Iteration 11 of 100" ] }, { @@ -4588,13 +4558,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Total Energy -40.2314081325\r\n", - "T00 ERR ... 2024-8-28 20:19:19 DIIs error 1.37597758626e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Delta Etot -2.88480350719e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Total Energy has converged to -2.88480351e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37597759e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Final Single Point Energy -40.2314081325 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Final Local Exc contribution -5.18429843973 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Final Non Local Ex contribution -1.63926687355 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Total Energy -40.2314081325\r\n", + "T00 ERR ... 2024-8-30 5:14:30 DIIs error 1.37596630505e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Delta Etot -2.85638179776e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Total Energy has converged to -2.8563818e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37596631e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Final Single Point Energy -40.2314081325 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Final Local Exc contribution -5.18429843973 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:30 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", @@ -4614,24 +4584,17 @@ "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 ... 2024-8-28 20:19:19 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0150025182632\r\n", - "\t\t dy=0.0336860379671\r\n", + "\t\t dy=0.0336860379672\r\n", "\t\t dz=-0.0134526153688\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-28 20:19:19 DFT calculation took 1.833744709 seconds." - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:19 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:19 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:19 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:30 DFT calculation took 1.810272663 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:30 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:30 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:30 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-28 20:19:19 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:30 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", @@ -4646,22 +4609,29 @@ "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 ... 2024-8-28 20:19:19 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-28 20:19:19 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-30 5:14:30 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:30 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 ... 2024-8-28 20:19:19 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:19 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:19 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-30 5:14:30 DFT data was created by xtp" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:30 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:30 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -4669,10 +4639,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-28 20:19:19 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-30 5:14:30 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-30 5:14:30 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -4699,8 +4669,8 @@ "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 ... 2024-8-28 20:19:19 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-28 20:19:19 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:30 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-30 5:14:30 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", @@ -4719,23 +4689,23 @@ "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 ... 2024-8-28 20:19:19 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:19 GW calculation took 0.132253035 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:19 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:19 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:19 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:19 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:19 1 35 \t 1.43e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:19 2 50 \t 8.71e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:19 3 62 \t 2.86e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:19-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:19- Davidson ran for 0.007376155secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:19-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-30 5:14:30 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:30 GW calculation took 0.133474735 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:30 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:30 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:30 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:30 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:30 1 35 \t 1.43e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:30 2 50 \t 8.71e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:30 3 62 \t 2.86e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:30-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:30- Davidson ran for 0.007509382secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:30-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:30 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 = +22.8275 = -11.2244\r\n", "T00 ERR ... \r\n", @@ -4745,7 +4715,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 4 Omega = +11.874668606378 eV lamdba = +104.42 nm = +22.4735 = -10.5988\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 5 Omega = +13.667861989887 eV lamdba = +90.72 nm = +22.2529 = -8.5851\r\n", + "T00 ERR ... T = 5 Omega = +13.667861989886 eV lamdba = +90.72 nm = +22.2529 = -8.5851\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 6 Omega = +13.763161924050 eV lamdba = +90.10 nm = +22.3021 = -8.5389\r\n", "T00 ERR ... \r\n", @@ -4759,21 +4729,21 @@ "T00 ERR ... T = 10 Omega = +14.366470176068 eV lamdba = +86.31 nm = +22.8589 = -8.4924\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 61.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:19 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:19 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:19 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:19 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:19 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:19 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:19 2 50 \t 9.31e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:19 3 61 \t 3.33e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:19-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:19- Davidson ran for 0.008250905secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:19-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-30 5:14:30 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:30 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:30 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:30 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:30 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:30 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:30 2 50 \t 9.31e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:30 3 61 \t 3.33e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:30-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:30- Davidson ran for 0.008290293secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:30-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:30 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 = +21.2221 = +0.9871 = -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", @@ -4811,13 +4781,13 @@ "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 = +23.2236 = +2.2792 = -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 ... 2024-8-28 20:19:19 BSE calculation took 0.018146968 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:19 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-30 5:14:30 BSE calculation took 0.018446324 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:30 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -4826,7 +4796,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Evaluating interaction between polarregion 1 and staticregion 2" + "T00 ERR ... 2024-8-30 5:14:30 Evaluating interaction between polarregion 1 and staticregion 2" ] }, { @@ -4834,13 +4804,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:19:19 CG: #iterations: 5, estimated error: 3.94306387924e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:14:30 CG: #iterations: 5, estimated error: 3.94306387927e-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 ... 2024-8-28 20:19:19 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Writing checkpoint to checkpoint_iter_3.hdf5" + "T00 ERR ... 2024-8-30 5:14:30 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Writing checkpoint to checkpoint_iter_3.hdf5" ] }, { @@ -4849,15 +4819,15 @@ "text": [ "\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=0.0003293138318 RMS Dmat=0.01422268073 MaxDmat=0.07846303153\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n", - "T00 ERR ... 2024-8-28 20:19:19 --Total Energy all regions -39.72103533\r\n", - "T00 ERR ... 2024-8-28 20:19:19 --Inter Region SCF Iteration 4 of 50\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:31 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n", + "T00 ERR ... 2024-8-30 5:14:31 --Total Energy all regions -39.72103533\r\n", + "T00 ERR ... 2024-8-30 5:14:31 --Inter Region SCF Iteration 4 of 50\r\n", + "T00 ERR ... 2024-8-30 5:14:31 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:31 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:31 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:31 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:31 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", @@ -4871,12 +4841,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:14:31 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:31 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:31 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-30 5:14:31 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-30 5:14:31 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:31 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", @@ -4886,10 +4856,10 @@ "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 ... 2024-8-28 20:19:19 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:19:19 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:19 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-28 20:19:19 1350 External sites\r\n", + "T00 ERR ... 2024-8-30 5:14:31 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:14:31 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:31 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-30 5:14:31 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", @@ -4949,9 +4919,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-8-30 5:14:31 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:31 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-30 5:14:31 Using hybrid functional with alpha=0.25" ] }, { @@ -4959,9 +4929,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:14:31 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-30 5:14:31 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:14:31 Calculating atom density for C" ] }, { @@ -4969,7 +4939,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:20 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:14:31 Calculating atom density for H" ] }, { @@ -4977,10 +4947,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:20 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-30 5:14:31 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:20 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:14:31 Iteration 1 of 100" ] }, { @@ -4988,11 +4958,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:20 Total Energy -40.1458598207\r\n", - "T00 ERR ... 2024-8-28 20:19:20 DIIs error 0.219656742681\r\n", - "T00 ERR ... 2024-8-28 20:19:20 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.1458598207\r\n", + "T00 ERR ... 2024-8-30 5:14:32 DIIs error 0.219656742681\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:20 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:14:32 Iteration 2 of 100" ] }, { @@ -5000,11 +4970,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:20 Total Energy -40.18177831\r\n", - "T00 ERR ... 2024-8-28 20:19:20 DIIs error 0.128764129509\r\n", - "T00 ERR ... 2024-8-28 20:19:20 Delta Etot -0.0359184893321\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.18177831\r\n", + "T00 ERR ... 2024-8-30 5:14:32 DIIs error 0.128764129509\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Delta Etot -0.0359184893321\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:20 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:14:32 Iteration 3 of 100" ] }, { @@ -5012,11 +4982,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:20 Total Energy -40.1982525566\r\n", - "T00 ERR ... 2024-8-28 20:19:20 DIIs error 0.0793380371981\r\n", - "T00 ERR ... 2024-8-28 20:19:20 Delta Etot -0.0164742465678\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.1982525566\r\n", + "T00 ERR ... 2024-8-30 5:14:32 DIIs error 0.0793380371981\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Delta Etot -0.0164742465678\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:20 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:14:32 Iteration 4 of 100" ] }, { @@ -5024,11 +4994,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Total Energy -40.2289133259\r\n", - "T00 ERR ... 2024-8-28 20:19:21 DIIs error 0.0296216588801\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Delta Etot -0.0306607692472\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.2289133259\r\n", + "T00 ERR ... 2024-8-30 5:14:32 DIIs error 0.0296216588801\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Delta Etot -0.0306607692472\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:21 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:14:32 Iteration 5 of 100" ] }, { @@ -5036,11 +5006,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Total Energy -40.2288054327\r\n", - "T00 ERR ... 2024-8-28 20:19:21 DIIs error 0.0312016728405\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Delta Etot 0.000107893193857\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.2288054327\r\n", + "T00 ERR ... 2024-8-30 5:14:32 DIIs error 0.0312016728405\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Delta Etot 0.000107893193828\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:21 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:14:32 Iteration 6 of 100" ] }, { @@ -5048,11 +5018,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Total Energy -40.2311567742\r\n", - "T00 ERR ... 2024-8-28 20:19:21 DIIs error 0.000318998771154\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Delta Etot -0.00235134156111\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.2311567742\r\n", + "T00 ERR ... 2024-8-30 5:14:32 DIIs error 0.00031899877112\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Delta Etot -0.00235134156111\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:21 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:14:32 Iteration 7 of 100" ] }, { @@ -5060,11 +5030,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Total Energy -40.2311570292\r\n", - "T00 ERR ... 2024-8-28 20:19:21 DIIs error 2.05176369851e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Delta Etot -2.54942136735e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.2311570292\r\n", + "T00 ERR ... 2024-8-30 5:14:32 DIIs error 2.05176369571e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Delta Etot -2.54942108313e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:21 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:14:32 Iteration 8 of 100" ] }, { @@ -5072,11 +5042,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Total Energy -40.2311570294\r\n", - "T00 ERR ... 2024-8-28 20:19:21 DIIs error 1.0828860256e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Delta Etot -2.45805154009e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.2311570294\r\n", + "T00 ERR ... 2024-8-30 5:14:32 DIIs error 1.08288602213e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Delta Etot -2.4574831059e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:21 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:14:32 Iteration 9 of 100" ] }, { @@ -5084,11 +5054,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Total Energy -40.2311570298\r\n", - "T00 ERR ... 2024-8-28 20:19:21 DIIs error 3.38123575572e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Delta Etot -3.93548305055e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.2311570298\r\n", + "T00 ERR ... 2024-8-30 5:14:32 DIIs error 3.38123567412e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Delta Etot -3.93583832192e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:21 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:14:32 Iteration 10 of 100" ] }, { @@ -5096,11 +5066,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Total Energy -40.2311570298\r\n", - "T00 ERR ... 2024-8-28 20:19:21 DIIs error 9.0155881009e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Delta Etot -4.23199253419e-11\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.2311570298\r\n", + "T00 ERR ... 2024-8-30 5:14:32 DIIs error 9.01558786799e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Delta Etot -4.22915036324e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:21 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:14:32 Iteration 11 of 100" ] }, { @@ -5108,13 +5078,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Total Energy -40.2311570298\r\n", - "T00 ERR ... 2024-8-28 20:19:21 DIIs error 1.371488001e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Delta Etot -2.92743607133e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Total Energy has converged to -2.92743607e-12[Ha] after 11 iterations. DIIS error is converged up to 1.371488e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Final Single Point Energy -40.2311570298 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Final Local Exc contribution -5.1842972773 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Final Non Local Ex contribution -1.63926650414 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.2311570298\r\n", + "T00 ERR ... 2024-8-30 5:14:32 DIIs error 1.37149137458e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Delta Etot -2.92743607133e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Total Energy has converged to -2.92743607e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37149137e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Final Single Point Energy -40.2311570298 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Final Local Exc contribution -5.1842972773 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:32 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", @@ -5134,17 +5104,17 @@ "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 ... 2024-8-28 20:19:21 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0171961071928\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 ... 2024-8-28 20:19:21 DFT calculation took 1.811618055 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:21 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:21 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:21 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:32 DFT calculation took 1.819453975 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:32 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:32 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:32 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-28 20:19:21 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:32 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", @@ -5159,29 +5129,28 @@ "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 ... 2024-8-28 20:19:21 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-28 20:19:21 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-30 5:14:32 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:32 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 ... 2024-8-28 20:19:21 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Loaded Auxbasis Set aux-def2-svp" + "T00 ERR ... 2024-8-30 5:14:32 DFT data was created by xtp\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:21 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:21 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-30 5:14:32 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:32 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:32 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -5189,10 +5158,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-28 20:19:21 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-30 5:14:32 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-30 5:14:32 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", @@ -5212,8 +5181,8 @@ "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 ... 2024-8-28 20:19:21 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-28 20:19:21 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:33 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-30 5:14:33 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", @@ -5232,16 +5201,16 @@ "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 ... 2024-8-28 20:19:21 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:21 GW calculation took 0.131456981 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:21 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:21 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:21 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:21 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:21 1 35 \t 1.42e-02 \t 0.00% converged" + "T00 ERR ... 2024-8-30 5:14:33 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:33 GW calculation took 0.131750298 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:33 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:33 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:33 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:33 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:33 1 35 \t 1.42e-02 \t 0.00% converged" ] }, { @@ -5249,13 +5218,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:21 2 50 \t 8.66e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:21 3 62 \t 2.83e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:21-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:21- Davidson ran for 0.008598699secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:21-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-30 5:14:33 2 50 \t 8.66e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:33 3 62 \t 2.83e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:33-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:33- Davidson ran for 0.008722807secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:33-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:33 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 = +22.8066 = -11.2105\r\n", "T00 ERR ... \r\n", @@ -5279,36 +5248,36 @@ "T00 ERR ... T = 10 Omega = +14.370760772512 eV lamdba = +86.29 nm = +22.8625 = -8.4918\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 59.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:21 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:21 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:21 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:21 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:21 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:21 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:21 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:21 3 61 \t 3.36e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:21-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:21- Davidson ran for 0.008171677secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:21-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-30 5:14:33 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:33 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:33 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:33 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:33 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:33 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:33 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:33 3 61 \t 3.36e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:33-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:33- Davidson ran for 0.008263399secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:33-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:33 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 = +21.2211 = +0.9816 = -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 ... 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 = +21.2948 = +1.0336 = -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 ... 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 = +13.964478239546 eV lamdba = +88.80 nm = +21.3551 = +1.1809 = -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 = +22.7212 = +0.3347 = -8.5027\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1671 dy = -0.0651 dz = +0.0373 |d|^2 = +0.0336 f = +0.0120\r\n", + "T00 ERR ... S = 4 Omega = +14.553151723760 eV lamdba = +85.20 nm = +22.7212 = +0.3347 = -8.5027\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1671 dy = +0.0651 dz = -0.0373 |d|^2 = +0.0336 f = +0.0120\r\n", "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 = +22.7856 = +0.3181 = -8.5023\r\n", @@ -5320,24 +5289,24 @@ "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 = +22.8533 = +0.7066 = -8.5704\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0544 dy = +0.0836 dz = +0.0645 |d|^2 = +0.0141 f = +0.0052\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0544 dy = -0.0836 dz = -0.0645 |d|^2 = +0.0141 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.012626209267 eV lamdba = +82.60 nm = +22.9031 = +0.6695 = -8.5599\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0235 dy = +0.0453 dz = -0.0331 |d|^2 = +0.0037 f = +0.0014\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0235 dy = -0.0453 dz = +0.0331 |d|^2 = +0.0037 f = +0.0014\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 69.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.999483394098 eV lamdba = +77.50 nm = +23.1699 = +2.1930 = -9.3634\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9040 dy = +0.8756 dz = -0.5764 |d|^2 = +1.9162 f = +0.7511\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.9040 dy = -0.8756 dz = +0.5764 |d|^2 = +1.9162 f = +0.7511\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 59.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 10 Omega = +16.031470675674 eV lamdba = +77.35 nm = +23.2242 = +2.2784 = -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 ... 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 ... 2024-8-28 20:19:21 BSE calculation took 0.019448111 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:21 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-30 5:14:33 BSE calculation took 0.019701745 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:33 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -5346,8 +5315,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Starting Solving for classical polarization with 1380 degrees of freedom." + "T00 ERR ... 2024-8-30 5:14:33 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Starting Solving for classical polarization with 1380 degrees of freedom." ] }, { @@ -5355,12 +5324,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:22 CG: #iterations: 5, estimated error: 1.82320981152e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:33 CG: #iterations: 5, estimated error: 1.8232098115e-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 ... 2024-8-28 20:19:22 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Writing checkpoint to checkpoint_iter_4.hdf5" + "T00 ERR ... 2024-8-30 5:14:33 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Writing checkpoint to checkpoint_iter_4.hdf5" ] }, { @@ -5369,22 +5338,22 @@ "text": [ "\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=0.0001281011347 RMS Dmat=0.006202998419 MaxDmat=0.03552164256\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Region:polarregion 1 is not converged deltaE=6.721389319e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:22 --Total Energy all regions -39.72084001\r\n", - "T00 ERR ... 2024-8-28 20:19:22 --Inter Region SCF Iteration 5 of 50\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Region:polarregion 1 is not converged deltaE=6.721389319e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:33 --Total Energy all regions -39.72084001\r\n", + "T00 ERR ... 2024-8-30 5:14:33 --Inter Region SCF Iteration 5 of 50\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:33 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:33 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 ... 2024-8-28 20:19:22 Loaded DFT Basis Set 3-21G with 17 functions" + "T00 ERR ... 2024-8-30 5:14:33 Loaded DFT Basis Set 3-21G with 17 functions" ] }, { @@ -5392,11 +5361,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -5406,10 +5375,10 @@ "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 ... 2024-8-28 20:19:22 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:19:22 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:22 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-28 20:19:22 1350 External sites\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:14:33 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:33 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-30 5:14:33 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", @@ -5469,9 +5438,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-8-30 5:14:33 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Using hybrid functional with alpha=0.25" ] }, { @@ -5479,9 +5448,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:14:33 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Calculating atom density for C" ] }, { @@ -5489,7 +5458,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:14:34 Calculating atom density for H" ] }, { @@ -5497,10 +5466,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:23 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-30 5:14:34 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:23 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:14:34 Iteration 1 of 100" ] }, { @@ -5508,11 +5477,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.1457508062\r\n", - "T00 ERR ... 2024-8-28 20:19:23 DIIs error 0.219656634866\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:14:34 Total Energy -40.1457508062\r\n", + "T00 ERR ... 2024-8-30 5:14:34 DIIs error 0.219656634866\r\n", + "T00 ERR ... 2024-8-30 5:14:34 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:23 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:14:34 Iteration 2 of 100" ] }, { @@ -5520,11 +5489,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.1816692356\r\n", - "T00 ERR ... 2024-8-28 20:19:23 DIIs error 0.128764122054\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Delta Etot -0.0359184293979\r\n", + "T00 ERR ... 2024-8-30 5:14:34 Total Energy -40.1816692356\r\n", + "T00 ERR ... 2024-8-30 5:14:34 DIIs error 0.128764122054\r\n", + "T00 ERR ... 2024-8-30 5:14:34 Delta Etot -0.0359184293978\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:23 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:14:34 Iteration 3 of 100" ] }, { @@ -5532,11 +5501,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.1981434648\r\n", - "T00 ERR ... 2024-8-28 20:19:23 DIIs error 0.0793380500478\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Delta Etot -0.0164742292209\r\n", + "T00 ERR ... 2024-8-30 5:14:34 Total Energy -40.1981434648\r\n", + "T00 ERR ... 2024-8-30 5:14:34 DIIs error 0.0793380500478\r\n", + "T00 ERR ... 2024-8-30 5:14:34 Delta Etot -0.016474229221\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:23 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:14:34 Iteration 4 of 100" ] }, { @@ -5544,11 +5513,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.2288041953\r\n", - "T00 ERR ... 2024-8-28 20:19:23 DIIs error 0.0296202360613\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Delta Etot -0.0306607304652\r\n", + "T00 ERR ... 2024-8-30 5:14:34 Total Energy -40.2288041953\r\n", + "T00 ERR ... 2024-8-30 5:14:34 DIIs error 0.0296202360613\r\n", + "T00 ERR ... 2024-8-30 5:14:34 Delta Etot -0.0306607304651\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:23 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:14:34 Iteration 5 of 100" ] }, { @@ -5556,11 +5525,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.2286963076\r\n", - "T00 ERR ... 2024-8-28 20:19:23 DIIs error 0.0312002643586\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Delta Etot 0.00010788767603\r\n", + "T00 ERR ... 2024-8-30 5:14:34 Total Energy -40.2286963076\r\n", + "T00 ERR ... 2024-8-30 5:14:34 DIIs error 0.0312002643586\r\n", + "T00 ERR ... 2024-8-30 5:14:34 Delta Etot 0.000107887676009\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:23 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:14:34 Iteration 6 of 100" ] }, { @@ -5568,11 +5537,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.2310476427\r\n", - "T00 ERR ... 2024-8-28 20:19:23 DIIs error 0.000318973655879\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Delta Etot -0.00235133507844\r\n", + "T00 ERR ... 2024-8-30 5:14:34 Total Energy -40.2310476427\r\n", + "T00 ERR ... 2024-8-30 5:14:34 DIIs error 0.00031897365588\r\n", + "T00 ERR ... 2024-8-30 5:14:34 Delta Etot -0.00235133507851\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:23 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:14:34 Iteration 7 of 100" ] }, { @@ -5580,11 +5549,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.2310478976\r\n", - "T00 ERR ... 2024-8-28 20:19:23 DIIs error 2.04716167493e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Delta Etot -2.54919825693e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:34 Total Energy -40.2310478976\r\n", + "T00 ERR ... 2024-8-30 5:14:34 DIIs error 2.04716167395e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:34 Delta Etot -2.54919761744e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:23 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:14:34 Iteration 8 of 100" ] }, { @@ -5592,11 +5561,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.2310478978\r\n", - "T00 ERR ... 2024-8-28 20:19:23 DIIs error 1.08244856343e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Delta Etot -2.44327225118e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Total Energy -40.2310478978\r\n", + "T00 ERR ... 2024-8-30 5:14:35 DIIs error 1.0824485636e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Delta Etot -2.44298803409e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:23 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:14:35 Iteration 9 of 100" ] }, { @@ -5604,11 +5573,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.2310478982\r\n", - "T00 ERR ... 2024-8-28 20:19:23 DIIs error 3.44413818133e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Delta Etot -3.90969034925e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Total Energy -40.2310478982\r\n", + "T00 ERR ... 2024-8-30 5:14:35 DIIs error 3.44413815711e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Delta Etot -3.91011667489e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:23 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:14:35 Iteration 10 of 100" ] }, { @@ -5616,11 +5585,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.2310478983\r\n", - "T00 ERR ... 2024-8-28 20:19:23 DIIs error 9.06044450984e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Delta Etot -4.39399627794e-11\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Total Energy -40.2310478983\r\n", + "T00 ERR ... 2024-8-30 5:14:35 DIIs error 9.06044458956e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Delta Etot -4.38973302153e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:23 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:14:35 Iteration 11 of 100" ] }, { @@ -5628,13 +5597,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Total Energy -40.2310478983\r\n", - "T00 ERR ... 2024-8-28 20:19:24 DIIs error 1.36761559294e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Delta Etot -2.98427949019e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Total Energy has converged to -2.98427949e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36761559e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Final Single Point Energy -40.2310478983 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Final Local Exc contribution -5.18429688777 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Final Non Local Ex contribution -1.6392663765 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Total Energy -40.2310478983\r\n", + "T00 ERR ... 2024-8-30 5:14:35 DIIs error 1.36763162238e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Delta Etot -3.07665004584e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Total Energy has converged to -3.07665005e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36763162e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Final Single Point Energy -40.2310478983 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Final Local Exc contribution -5.18429688777 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:35 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", @@ -5654,17 +5623,17 @@ "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 ... 2024-8-28 20:19:24 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-30 5:14:35 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 ... 2024-8-28 20:19:24 DFT calculation took 1.810240058 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:24 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:24 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:24 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:35 DFT calculation took 1.815829688 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:35 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:35 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:35 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-28 20:19:24 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:35 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", @@ -5679,18 +5648,18 @@ "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 ... 2024-8-28 20:19:24 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-28 20:19:24 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-30 5:14:35 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:35 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 ... 2024-8-28 20:19:24 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Loaded Auxbasis Set aux-def2-svp" + "T00 ERR ... 2024-8-30 5:14:35 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Loaded Auxbasis Set aux-def2-svp" ] }, { @@ -5698,10 +5667,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:24 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:24 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-30 5:14:35 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:35 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:35 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -5709,10 +5678,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-28 20:19:24 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-30 5:14:35 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-30 5:14:35 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", @@ -5732,8 +5701,8 @@ "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 ... 2024-8-28 20:19:24 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-28 20:19:24 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:35 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-30 5:14:35 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", @@ -5752,27 +5721,27 @@ "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 ... 2024-8-28 20:19:24 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:24 GW calculation took 0.131766499 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:24 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:24 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:24 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:24 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:24 1 35 \t 1.42e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:24 2 50 \t 8.62e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:24 3 62 \t 2.82e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:24-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:24- Davidson ran for 0.007354234secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:24-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-30 5:14:35 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:35 GW calculation took 0.131077383 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:35 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:35 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:35 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:35 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:35 1 35 \t 1.42e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:35 2 50 \t 8.62e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:35 3 62 \t 2.82e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:35-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:35- Davidson ran for 0.0074147secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:35-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:35 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 = +22.7976 = -11.2046\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 2 Omega = +11.767679643090 eV lamdba = +105.37 nm = +22.9495 = -11.1819\r\n", + "T00 ERR ... T = 2 Omega = +11.767679643091 eV lamdba = +105.37 nm = +22.9495 = -11.1819\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 3 Omega = +11.824595608931 eV lamdba = +104.87 nm = +22.4687 = -10.6441\r\n", "T00 ERR ... \r\n", @@ -5782,24 +5751,23 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 6 Omega = +13.753158477043 eV lamdba = +90.16 nm = +22.2968 = -8.5437\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 7 Omega = +13.940927567408 eV lamdba = +88.95 nm = +22.3937 = -8.4528\r\n", + "T00 ERR ... T = 7 Omega = +13.940927567409 eV lamdba = +88.95 nm = +22.3937 = -8.4528\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 8 Omega = +14.130538416836 eV lamdba = +87.75 nm = +22.7328 = -8.6022\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 72.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 9 Omega = +14.225578813984 eV lamdba = +87.17 nm = +22.8416 = -8.6161\r\n", + "T00 ERR ... T = 9 Omega = +14.225578813985 eV lamdba = +87.17 nm = +22.8416 = -8.6161\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 10 Omega = +14.372864641927 eV lamdba = +86.27 nm = +22.8643 = -8.4915\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 58.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:24 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:24 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:24 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:24 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:24 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:24 1 35 \t 1.29e-02 \t 0.00% converged" + "T00 ERR ... 2024-8-30 5:14:35 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:35 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:35 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:35 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:35 0 20 \t 1.28e-01 \t 0.00% converged" ] }, { @@ -5807,24 +5775,25 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:24 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:24 3 61 \t 3.37e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:24-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:24- Davidson ran for 0.011705883secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:24-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-30 5:14:35 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:35 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:35 3 61 \t 3.37e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:35-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:35- Davidson ran for 0.012496244secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:35-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:35 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 = +21.2209 = +0.9794 = -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 = +13.901164503550 eV lamdba = +89.20 nm = +21.2944 = +1.0310 = -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 ... S = 2 Omega = +13.901164503551 eV lamdba = +89.20 nm = +21.2944 = +1.0310 = -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", "T00 ERR ... S = 3 Omega = +13.965434297603 eV lamdba = +88.79 nm = +21.3564 = +1.1836 = -8.5745\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6223 dy = +0.3136 dz = -0.6422 |d|^2 = +0.8979 f = +0.3072\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6223 dy = -0.3136 dz = +0.6422 |d|^2 = +0.8979 f = +0.3072\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551993469602 eV lamdba = +85.21 nm = +22.7184 = +0.3369 = -8.5033\r\n", @@ -5846,18 +5815,18 @@ "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 = +15.999217943456 eV lamdba = +77.50 nm = +23.1691 = +2.1906 = -9.3604\r\n", + "T00 ERR ... S = 9 Omega = +15.999217943457 eV lamdba = +77.50 nm = +23.1691 = +2.1906 = -9.3604\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8987 dy = +0.8751 dz = -0.5822 |d|^2 = +1.9125 f = +0.7497\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 60.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 10 Omega = +16.031660197432 eV lamdba = +77.35 nm = +23.2247 = +2.2789 = -9.4719\r\n", + "T00 ERR ... S = 10 Omega = +16.031660197433 eV lamdba = +77.35 nm = +23.2247 = +2.2789 = -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 ... 2024-8-28 20:19:24 BSE calculation took 0.021689963 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:24 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-30 5:14:35 BSE calculation took 0.022544396 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:35 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -5866,8 +5835,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Starting Solving for classical polarization with 1380 degrees of freedom." + "T00 ERR ... 2024-8-30 5:14:35 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Starting Solving for classical polarization with 1380 degrees of freedom." ] }, { @@ -5875,12 +5844,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:24 CG: #iterations: 4, estimated error: 2.79197056185e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:35 CG: #iterations: 4, estimated error: 2.79197056171e-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 ... 2024-8-28 20:19:24 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Writing checkpoint to checkpoint_iter_5.hdf5" + "T00 ERR ... 2024-8-30 5:14:35 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Writing checkpoint to checkpoint_iter_5.hdf5" ] }, { @@ -5888,23 +5857,23 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.867575397e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:24 --Total Energy all regions -39.72075119\r\n", - "T00 ERR ... 2024-8-28 20:19:24 --Inter Region SCF Iteration 6 of 50\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.867575388e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:35 --Total Energy all regions -39.72075119\r\n", + "T00 ERR ... 2024-8-30 5:14:35 --Inter Region SCF Iteration 6 of 50\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:35 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:35 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 ... 2024-8-28 20:19:24 Loaded DFT Basis Set 3-21G with 17 functions" + "T00 ERR ... 2024-8-30 5:14:35 Loaded DFT Basis Set 3-21G with 17 functions" ] }, { @@ -5912,11 +5881,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:35 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", @@ -5926,10 +5895,10 @@ "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 ... 2024-8-28 20:19:24 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:19:24 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:24 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-28 20:19:24 1350 External sites\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:14:35 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:35 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-30 5:14:35 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", @@ -5989,10 +5958,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-30 5:14:36 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:36 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-30 5:14:36 Using hybrid functional with alpha=0.25" ] }, { @@ -6000,8 +5968,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:14:36 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-30 5:14:36 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:14:36 Calculating atom density for C" ] }, { @@ -6009,7 +5978,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:25 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:14:36 Calculating atom density for H" ] }, { @@ -6017,10 +5986,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:25 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-30 5:14:36 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:25 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:14:36 Iteration 1 of 100" ] }, { @@ -6028,11 +5997,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:25 Total Energy -40.1456999885\r\n", - "T00 ERR ... 2024-8-28 20:19:25 DIIs error 0.219656595376\r\n", - "T00 ERR ... 2024-8-28 20:19:25 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:14:36 Total Energy -40.1456999885\r\n", + "T00 ERR ... 2024-8-30 5:14:36 DIIs error 0.219656595376\r\n", + "T00 ERR ... 2024-8-30 5:14:36 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:25 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:14:36 Iteration 2 of 100" ] }, { @@ -6040,11 +6009,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:25 Total Energy -40.1816183995\r\n", - "T00 ERR ... 2024-8-28 20:19:25 DIIs error 0.128764123013\r\n", - "T00 ERR ... 2024-8-28 20:19:25 Delta Etot -0.0359184109961\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.1816183995\r\n", + "T00 ERR ... 2024-8-30 5:14:37 DIIs error 0.128764123013\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Delta Etot -0.0359184109961\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:25 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:14:37 Iteration 3 of 100" ] }, { @@ -6052,11 +6021,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:25 Total Energy -40.1980926253\r\n", - "T00 ERR ... 2024-8-28 20:19:25 DIIs error 0.0793380568513\r\n", - "T00 ERR ... 2024-8-28 20:19:25 Delta Etot -0.0164742257879\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.1980926253\r\n", + "T00 ERR ... 2024-8-30 5:14:37 DIIs error 0.0793380568514\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Delta Etot -0.0164742257879\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:25 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:14:37 Iteration 4 of 100" ] }, { @@ -6064,11 +6033,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:25 Total Energy -40.2287533453\r\n", - "T00 ERR ... 2024-8-28 20:19:25 DIIs error 0.0296194045295\r\n", - "T00 ERR ... 2024-8-28 20:19:25 Delta Etot -0.0306607200514\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.2287533453\r\n", + "T00 ERR ... 2024-8-30 5:14:37 DIIs error 0.0296194045295\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Delta Etot -0.0306607200513\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:25 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:14:37 Iteration 5 of 100" ] }, { @@ -6076,11 +6045,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:25 Total Energy -40.2286454607\r\n", - "T00 ERR ... 2024-8-28 20:19:25 DIIs error 0.031199442009\r\n", - "T00 ERR ... 2024-8-28 20:19:25 Delta Etot 0.000107884684695\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.2286454607\r\n", + "T00 ERR ... 2024-8-30 5:14:37 DIIs error 0.031199442009\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Delta Etot 0.000107884684631\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:25 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:14:37 Iteration 6 of 100" ] }, { @@ -6088,11 +6057,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Total Energy -40.2309967932\r\n", - "T00 ERR ... 2024-8-28 20:19:26 DIIs error 0.000318959743517\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Delta Etot -0.00235133250546\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.2309967932\r\n", + "T00 ERR ... 2024-8-30 5:14:37 DIIs error 0.000318959743539\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Delta Etot -0.00235133250541\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:26 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:14:37 Iteration 7 of 100" ] }, { @@ -6100,11 +6069,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Total Energy -40.2309970481\r\n", - "T00 ERR ... 2024-8-28 20:19:26 DIIs error 2.04495632582e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Delta Etot -2.54907206454e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.2309970481\r\n", + "T00 ERR ... 2024-8-30 5:14:37 DIIs error 2.04495632878e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Delta Etot -2.54907206454e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:26 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:14:37 Iteration 8 of 100" ] }, { @@ -6112,11 +6081,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Total Energy -40.2309970483\r\n", - "T00 ERR ... 2024-8-28 20:19:26 DIIs error 1.08223442116e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Delta Etot -2.435172064e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.2309970483\r\n", + "T00 ERR ... 2024-8-30 5:14:37 DIIs error 1.08223442408e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Delta Etot -2.43502995545e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:26 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:14:37 Iteration 9 of 100" ] }, { @@ -6124,11 +6093,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Total Energy -40.2309970487\r\n", - "T00 ERR ... 2024-8-28 20:19:26 DIIs error 3.4737380433e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Delta Etot -3.90031118513e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.2309970487\r\n", + "T00 ERR ... 2024-8-30 5:14:37 DIIs error 3.47373810508e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Delta Etot -3.90059540223e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:26 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:14:37 Iteration 10 of 100" ] }, { @@ -6136,11 +6105,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Total Energy -40.2309970487\r\n", - "T00 ERR ... 2024-8-28 20:19:26 DIIs error 9.07910968006e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Delta Etot -4.46647163699e-11\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.2309970487\r\n", + "T00 ERR ... 2024-8-30 5:14:37 DIIs error 9.07910956965e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Delta Etot -4.46505055152e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:26 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:14:37 Iteration 11 of 100" ] }, { @@ -6148,13 +6117,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Total Energy -40.2309970488\r\n", - "T00 ERR ... 2024-8-28 20:19:26 DIIs error 1.36525480378e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Delta Etot -2.92033064397e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Total Energy has converged to -2.92033064e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3652548e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Final Single Point Energy -40.2309970488 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Final Local Exc contribution -5.18429673679 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Final Non Local Ex contribution -1.63926632589 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.2309970488\r\n", + "T00 ERR ... 2024-8-30 5:14:37 DIIs error 1.36524368867e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Delta Etot -2.94164692605e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Total Energy has converged to -2.94164693e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36524369e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Final Single Point Energy -40.2309970488 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Final Local Exc contribution -5.18429673679 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:37 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", @@ -6174,17 +6143,17 @@ "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 ... 2024-8-28 20:19:26 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-30 5:14:37 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 ... 2024-8-28 20:19:26 DFT calculation took 1.808835954 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:26 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:26 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:26 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:37 DFT calculation took 1.819161268 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:37 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:37 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:37 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-28 20:19:26 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:37 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", @@ -6199,29 +6168,18 @@ "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 ... 2024-8-28 20:19:26 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-28 20:19:26 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-30 5:14:37 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:37 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 ... 2024-8-28 20:19:26 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Calculating Mmn_beta (3-center-repulsion x orbitals) " - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:26 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-30 5:14:37 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Loaded Auxbasis Set aux-def2-svp" ] }, { @@ -6229,10 +6187,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-28 20:19:26 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-30 5:14:37 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:37 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:37 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -6240,6 +6198,10 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-30 5:14:37 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-30 5:14:37 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", @@ -6259,8 +6221,8 @@ "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 ... 2024-8-28 20:19:26 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-28 20:19:26 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:37 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-30 5:14:37 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", @@ -6279,27 +6241,34 @@ "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 ... 2024-8-28 20:19:26 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:26 GW calculation took 0.132754449 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:26 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:26 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:26 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:26 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:26 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:26 2 50 \t 8.61e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:26 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:26-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:26- Davidson ran for 0.007361948secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:26-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-30 5:14:37 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:37 GW calculation took 0.132036974 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:37 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:37 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:37 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:37 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:37 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:37 2 50 \t 8.61e-04 \t 10.00% converged" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:37 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:37-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:37- Davidson ran for 0.007259597secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:37-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.591622701922 eV lamdba = +106.97 nm = +22.7934 = -11.2018\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 2 Omega = +11.768083701889 eV lamdba = +105.37 nm = +22.9500 = -11.1820\r\n", + "T00 ERR ... T = 2 Omega = +11.768083701890 eV lamdba = +105.37 nm = +22.9500 = -11.1820\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 3 Omega = +11.825946546411 eV lamdba = +104.85 nm = +22.4766 = -10.6506\r\n", "T00 ERR ... \r\n", @@ -6307,7 +6276,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 5 Omega = +13.657554351481 eV lamdba = +90.79 nm = +22.2474 = -8.5899\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 6 Omega = +13.751582530029 eV lamdba = +90.17 nm = +22.2960 = -8.5444\r\n", + "T00 ERR ... T = 6 Omega = +13.751582530030 eV lamdba = +90.17 nm = +22.2960 = -8.5444\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 7 Omega = +13.942229649741 eV lamdba = +88.94 nm = +22.3946 = -8.4523\r\n", "T00 ERR ... \r\n", @@ -6319,39 +6288,32 @@ "T00 ERR ... T = 10 Omega = +14.373871220743 eV lamdba = +86.27 nm = +22.8652 = -8.4914\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 57.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:26 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:26 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:26 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:26 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:26 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:26 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:26 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:26 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:26-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:26- Davidson ran for 0.008466171secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:26-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Solved BSE for singlets " - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:37 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:37 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:37 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:37 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:37 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:37 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:37 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:37-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:37- Davidson ran for 0.009206753secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:37-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:37 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 = +21.2209 = +0.9784 = -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", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.900473161880 eV lamdba = +89.21 nm = +21.2941 = +1.0297 = -8.4233\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1930 dy = -0.6254 dz = -0.4737 |d|^2 = +0.6528 f = +0.2223\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1930 dy = +0.6254 dz = +0.4737 |d|^2 = +0.6528 f = +0.2223\r\n", "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 = +21.3569 = +1.1849 = -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 = +22.7172 = +0.3379 = -8.5036\r\n", @@ -6359,18 +6321,18 @@ "T00 ERR ... HOMO-0 -> LUMO+1 : 76.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601199370556 eV lamdba = +84.92 nm = +22.7829 = +0.3222 = -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 = +22.8476 = +0.2779 = -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 ... S = 6 Omega = +14.637094842540 eV lamdba = +84.72 nm = +22.8476 = +0.2779 = -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 ... HOMO-0 -> LUMO+2 : 55.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 7 Omega = +14.990522848015 eV lamdba = +82.72 nm = +22.8541 = +0.7066 = -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 ... S = 7 Omega = +14.990522848016 eV lamdba = +82.72 nm = +22.8541 = +0.7066 = -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 = +15.014389990471 eV lamdba = +82.59 nm = +22.9061 = +0.6675 = -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 ... 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 = +15.999102976036 eV lamdba = +77.50 nm = +23.1687 = +2.1895 = -9.3590\r\n", @@ -6380,11 +6342,11 @@ "T00 ERR ... S = 10 Omega = +16.031749344903 eV lamdba = +77.35 nm = +23.2249 = +2.2793 = -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 ... 2024-8-28 20:19:26 BSE calculation took 0.018478093 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:26 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-30 5:14:37 BSE calculation took 0.019117836 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:37 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -6393,8 +6355,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Starting Solving for classical polarization with 1380 degrees of freedom." + "T00 ERR ... 2024-8-30 5:14:38 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:38 Starting Solving for classical polarization with 1380 degrees of freedom." ] }, { @@ -6402,12 +6364,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:27 CG: #iterations: 3, estimated error: 4.09466171193e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:38 CG: #iterations: 3, estimated error: 4.09466171213e-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 ... 2024-8-28 20:19:27 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Writing checkpoint to checkpoint_iter_6.hdf5" + "T00 ERR ... 2024-8-30 5:14:38 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:38 Writing checkpoint to checkpoint_iter_6.hdf5" ] }, { @@ -6415,28 +6377,35 @@ "output_type": "stream", "text": [ "\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 ... 2024-8-28 20:19:27 Region:polarregion 1 is converged deltaE=1.394087916e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:27 --Total Energy all regions -39.72070933\r\n", - "T00 ERR ... 2024-8-28 20:19:27 --Inter Region SCF Iteration 7 of 50\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=2.792139747e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807227\r\n", + "T00 ERR ... 2024-8-30 5:14:38 Region:polarregion 1 is converged deltaE=1.394087917e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:38 --Total Energy all regions -39.72070933\r\n", + "T00 ERR ... 2024-8-30 5:14:38 --Inter Region SCF Iteration 7 of 50\r\n", + "T00 ERR ... 2024-8-30 5:14:38 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:38 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:38 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:38 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:38 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 ... 2024-8-28 20:19:27 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:14:38 Loaded DFT Basis Set 3-21G with 17 functions" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:38 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:38 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-30 5:14:38 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-30 5:14:38 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:38 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", @@ -6446,10 +6415,10 @@ "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 ... 2024-8-28 20:19:27 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:19:27 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:27 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-28 20:19:27 1350 External sites\r\n", + "T00 ERR ... 2024-8-30 5:14:38 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:14:38 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:38 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-30 5:14:38 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", @@ -6509,12 +6478,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:14:38 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:38 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-30 5:14:38 Using hybrid functional with alpha=0.25" ] }, { @@ -6522,7 +6488,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:14:38 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-30 5:14:38 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:14:38 Calculating atom density for C" ] }, { @@ -6530,10 +6498,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:28 STARTING SCF cycle\r\n", - "T00 ERR ... --------------------------------------------------------------------------\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:28 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:14:39 Calculating atom density for H" ] }, { @@ -6541,11 +6506,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.1456786595\r\n", - "T00 ERR ... 2024-8-28 20:19:28 DIIs error 0.219656579317\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:14:39 STARTING SCF cycle\r\n", + "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:28 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:14:39 Iteration 1 of 100" ] }, { @@ -6553,7 +6517,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.1815970641" + "T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.1456786595\r\n", + "T00 ERR ... 2024-8-30 5:14:39 DIIs error 0.219656579317\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2024-8-30 5:14:39 Iteration 2 of 100" ] }, { @@ -6561,10 +6529,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:28 DIIs error 0.128764124506\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Delta Etot -0.0359184046258\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.1815970641\r\n", + "T00 ERR ... 2024-8-30 5:14:39 DIIs error 0.128764124506\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Delta Etot -0.0359184046258\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:28 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:14:39 Iteration 3 of 100" ] }, { @@ -6572,11 +6541,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.1980712894\r\n", - "T00 ERR ... 2024-8-28 20:19:28 DIIs error 0.079338060238\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Delta Etot -0.0164742252934\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.1980712894\r\n", + "T00 ERR ... 2024-8-30 5:14:39 DIIs error 0.079338060238\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Delta Etot -0.0164742252934\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:28 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:14:39 Iteration 4 of 100" ] }, { @@ -6584,11 +6553,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.2287320064\r\n", - "T00 ERR ... 2024-8-28 20:19:28 DIIs error 0.0296189713791\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Delta Etot -0.0306607169967\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.2287320064\r\n", + "T00 ERR ... 2024-8-30 5:14:39 DIIs error 0.0296189713791\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Delta Etot -0.0306607169967\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:28 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:14:39 Iteration 5 of 100" ] }, { @@ -6596,11 +6565,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.2286241232\r\n", - "T00 ERR ... 2024-8-28 20:19:28 DIIs error 0.0311990138352\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Delta Etot 0.000107883174323\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.2286241232\r\n", + "T00 ERR ... 2024-8-30 5:14:39 DIIs error 0.0311990138352\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Delta Etot 0.000107883174259\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:28 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:14:39 Iteration 6 of 100" ] }, { @@ -6608,11 +6577,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.2309754546\r\n", - "T00 ERR ... 2024-8-28 20:19:28 DIIs error 0.000318952654858\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Delta Etot -0.0023513314012\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.2309754546\r\n", + "T00 ERR ... 2024-8-30 5:14:39 DIIs error 0.000318952654859\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Delta Etot -0.00235133140112\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:28 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:14:39 Iteration 7 of 100" ] }, { @@ -6620,11 +6589,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.2309757095\r\n", - "T00 ERR ... 2024-8-28 20:19:28 DIIs error 2.04390221131e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Delta Etot -2.54900704988e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.2309757095\r\n", + "T00 ERR ... 2024-8-30 5:14:39 DIIs error 2.04390221292e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Delta Etot -2.54900719199e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:28 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:14:39 Iteration 8 of 100" ] }, { @@ -6632,11 +6601,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.2309757098\r\n", - "T00 ERR ... 2024-8-28 20:19:28 DIIs error 1.08213101501e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Delta Etot -2.43254305587e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.2309757098\r\n", + "T00 ERR ... 2024-8-30 5:14:39 DIIs error 1.08213101844e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Delta Etot -2.43268516442e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:28 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:14:39 Iteration 9 of 100" ] }, { @@ -6644,11 +6613,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.2309757102\r\n", - "T00 ERR ... 2024-8-28 20:19:28 DIIs error 3.48776075589e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Delta Etot -3.89377419197e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.2309757102\r\n", + "T00 ERR ... 2024-8-30 5:14:39 DIIs error 3.48776080075e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Delta Etot -3.89434262615e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:28 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:14:39 Iteration 10 of 100" ] }, { @@ -6656,11 +6625,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.2309757102\r\n", - "T00 ERR ... 2024-8-28 20:19:28 DIIs error 9.08746716868e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Delta Etot -4.49773551736e-11\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Total Energy -40.2309757102\r\n", + "T00 ERR ... 2024-8-30 5:14:40 DIIs error 9.08746748996e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Delta Etot -4.48991954727e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:28 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:14:40 Iteration 11 of 100" ] }, { @@ -6668,13 +6637,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.2309757102\r\n", - "T00 ERR ... 2024-8-28 20:19:28 DIIs error 1.3639863354e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Delta Etot -3.01980662698e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Total Energy has converged to -3.01980663e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36398634e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Final Single Point Energy -40.2309757102 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Final Local Exc contribution -5.18429667271 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Final Non Local Ex contribution -1.63926630408 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Total Energy -40.2309757102\r\n", + "T00 ERR ... 2024-8-30 5:14:40 DIIs error 1.36400045817e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Delta Etot -2.97006863548e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Total Energy has converged to -2.97006864e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36400046e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Final Single Point Energy -40.2309757102 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Final Local Exc contribution -5.18429667271 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:40 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", @@ -6694,17 +6663,17 @@ "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 ... 2024-8-28 20:19:28 Electric Dipole is[e*bohr]:\r\n", - "\t\t dx=0.0191664306319\r\n", + "T00 ERR ... 2024-8-30 5:14:40 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 ... 2024-8-28 20:19:28 DFT calculation took 1.817448039 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:28 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:28 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:28 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:40 DFT calculation took 1.816896857 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:40 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:40 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:40 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-28 20:19:28 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:40 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", @@ -6719,21 +6688,18 @@ "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 ... 2024-8-28 20:19:28 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-28 20:19:28 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-30 5:14:40 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:40 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 ... 2024-8-28 20:19:28 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:28 Calculated Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-8-30 5:14:40 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Loaded Auxbasis Set aux-def2-svp" ] }, { @@ -6741,18 +6707,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-28 20:19:29 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-30 5:14:40 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:40 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:40 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -6760,6 +6718,10 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-30 5:14:40 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-30 5:14:40 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", @@ -6779,8 +6741,8 @@ "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 ... 2024-8-28 20:19:29 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-28 20:19:29 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:40 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-30 5:14:40 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", @@ -6799,23 +6761,23 @@ "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 ... 2024-8-28 20:19:29 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:29 GW calculation took 0.132825074 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:29 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:29 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:29 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:29 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:29 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:29 2 50 \t 8.60e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:29 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:29-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:29- Davidson ran for 0.007422633secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:29-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-30 5:14:40 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:40 GW calculation took 0.129821191 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:40 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:40 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:40 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:40 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:40 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:40 2 50 \t 8.60e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:40 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:40-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:40- Davidson ran for 0.007421683secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:40-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:40 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 = +22.7914 = -11.2005\r\n", "T00 ERR ... \r\n", @@ -6836,24 +6798,31 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 9 Omega = +14.226230404708 eV lamdba = +87.16 nm = +22.8418 = -8.6155\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 10 Omega = +14.374359431945 eV lamdba = +86.26 nm = +22.8657 = -8.4913\r\n", + "T00 ERR ... T = 10 Omega = +14.374359431946 eV lamdba = +86.26 nm = +22.8657 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:29 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:29 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:29 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:29 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:29 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:29 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:29 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:29 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:29-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:29- Davidson ran for 0.008099913secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:29-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-30 5:14:40 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:40 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:40 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:40 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:40 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:40 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:40 2 50 \t 9.32e-04 \t 40.00% converged" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:40 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:40-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:40- Davidson ran for 0.009241037secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:40-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:40 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 = +21.2209 = +0.9779 = -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", @@ -6871,19 +6840,19 @@ "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 = +14.601181237014 eV lamdba = +84.92 nm = +22.7825 = +0.3228 = -8.5041\r\n", + "T00 ERR ... S = 5 Omega = +14.601181237015 eV lamdba = +84.92 nm = +22.7825 = +0.3228 = -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 = +14.637336086246 eV lamdba = +84.71 nm = +22.8479 = +0.2778 = -8.4884\r\n", + "T00 ERR ... S = 6 Omega = +14.637336086247 eV lamdba = +84.71 nm = +22.8479 = +0.2778 = -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 = +22.8543 = +0.7066 = -8.5702\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0541 dy = +0.0875 dz = +0.0599 |d|^2 = +0.0142 f = +0.0052\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0541 dy = -0.0875 dz = -0.0599 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.014630558861 eV lamdba = +82.59 nm = +22.9065 = +0.6672 = -8.5591\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0184 dy = -0.0440 dz = +0.0307 |d|^2 = +0.0032 f = +0.0012\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0184 dy = +0.0440 dz = -0.0307 |d|^2 = +0.0032 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.999045045050 eV lamdba = +77.50 nm = +23.1685 = +2.1889 = -9.3583\r\n", @@ -6893,18 +6862,11 @@ "T00 ERR ... S = 10 Omega = +16.031795871956 eV lamdba = +77.35 nm = +23.2251 = +2.2796 = -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 ... 2024-8-28 20:19:29 BSE calculation took 0.018157432 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:29 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-30 5:14:40 BSE calculation took 0.019429584 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:40 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Evaluating interaction between polarregion 1 and qmregion 0" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -6913,9 +6875,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:19:29 CG: #iterations: 3, estimated error: 2.04896588887e-05" + "T00 ERR ... 2024-8-30 5:14:40 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Starting Solving for classical polarization with 1380 degrees of freedom." ] }, { @@ -6923,11 +6884,12 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... 2024-8-30 5:14:40 CG: #iterations: 3, estimated error: 2.04896588928e-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 ... 2024-8-28 20:19:29 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Writing checkpoint to checkpoint_iter_7.hdf5" + "T00 ERR ... 2024-8-30 5:14:40 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Writing checkpoint to checkpoint_iter_7.hdf5" ] }, { @@ -6935,28 +6897,28 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.107559464e-05 RMS Dmat=0.000634140949 MaxDmat=0.003653548681\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Region:polarregion 1 is converged deltaE=6.550771841e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:29 --Total Energy all regions -39.72069171\r\n", - "T00 ERR ... 2024-8-28 20:19:29 --Inter Region SCF Iteration 8 of 50\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.107559473e-05 RMS Dmat=0.0006341409492 MaxDmat=0.003653548682\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Region:polarregion 1 is converged deltaE=6.550771843e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:40 --Total Energy all regions -39.72069171\r\n", + "T00 ERR ... 2024-8-30 5:14:40 --Inter Region SCF Iteration 8 of 50\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:40 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:40 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 ... 2024-8-28 20:19:29 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:40 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", @@ -6966,10 +6928,17 @@ "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 ... 2024-8-28 20:19:29 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:19:29 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:29 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-28 20:19:29 1350 External sites\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:14:40 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:40 Nuclear Repulsion Energy is 13.4434088" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:40 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", @@ -7029,12 +6998,19 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:14:40 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Calculating atom density for C" ] }, { @@ -7042,7 +7018,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:30 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:14:41 Calculating atom density for H" ] }, { @@ -7050,10 +7026,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:30 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-30 5:14:41 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:30 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:14:41 Iteration 1 of 100" ] }, { @@ -7061,11 +7037,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:30 Total Energy -40.1456674358\r\n", - "T00 ERR ... 2024-8-28 20:19:30 DIIs error 0.219656572574\r\n", - "T00 ERR ... 2024-8-28 20:19:30 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:14:41 Total Energy -40.1456674358\r\n", + "T00 ERR ... 2024-8-30 5:14:41 DIIs error 0.219656572574\r\n", + "T00 ERR ... 2024-8-30 5:14:41 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:30 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:14:41 Iteration 2 of 100" ] }, { @@ -7073,11 +7049,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:30 Total Energy -40.1815858382\r\n", - "T00 ERR ... 2024-8-28 20:19:30 DIIs error 0.128764125572\r\n", - "T00 ERR ... 2024-8-28 20:19:30 Delta Etot -0.0359184023832\r\n", + "T00 ERR ... 2024-8-30 5:14:41 Total Energy -40.1815858382\r\n", + "T00 ERR ... 2024-8-30 5:14:41 DIIs error 0.128764125572\r\n", + "T00 ERR ... 2024-8-30 5:14:41 Delta Etot -0.0359184023832\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:30 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:14:41 Iteration 3 of 100" ] }, { @@ -7085,11 +7061,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:30 Total Energy -40.1980600637\r\n", - "T00 ERR ... 2024-8-28 20:19:30 DIIs error 0.0793380619141\r\n", - "T00 ERR ... 2024-8-28 20:19:30 Delta Etot -0.0164742254361\r\n", + "T00 ERR ... 2024-8-30 5:14:41 Total Energy -40.1980600637\r\n", + "T00 ERR ... 2024-8-30 5:14:41 DIIs error 0.0793380619141\r\n", + "T00 ERR ... 2024-8-30 5:14:41 Delta Etot -0.0164742254361\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:30 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:14:41 Iteration 4 of 100" ] }, { @@ -7097,11 +7073,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:30 Total Energy -40.2287207798\r\n", - "T00 ERR ... 2024-8-28 20:19:30 DIIs error 0.0296187555716\r\n", - "T00 ERR ... 2024-8-28 20:19:30 Delta Etot -0.0306607161757\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Total Energy -40.2287207798\r\n", + "T00 ERR ... 2024-8-30 5:14:42 DIIs error 0.0296187555716\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Delta Etot -0.0306607161757\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:30 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:14:42 Iteration 5 of 100" ] }, { @@ -7109,11 +7085,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:30 Total Energy -40.2286128974\r\n", - "T00 ERR ... 2024-8-28 20:19:30 DIIs error 0.0311988005347\r\n", - "T00 ERR ... 2024-8-28 20:19:30 Delta Etot 0.000107882427173\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Total Energy -40.2286128974\r\n", + "T00 ERR ... 2024-8-30 5:14:42 DIIs error 0.0311988005347\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Delta Etot 0.000107882427137\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:30 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:14:42 Iteration 6 of 100" ] }, { @@ -7121,11 +7097,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:30 Total Energy -40.2309642283\r\n", - "T00 ERR ... 2024-8-28 20:19:30 DIIs error 0.000318949139958\r\n", - "T00 ERR ... 2024-8-28 20:19:30 Delta Etot -0.00235133091567\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Total Energy -40.2309642283\r\n", + "T00 ERR ... 2024-8-30 5:14:42 DIIs error 0.000318949139986\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Delta Etot -0.00235133091566\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:30 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:14:42 Iteration 7 of 100" ] }, { @@ -7133,11 +7109,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:30 Total Energy -40.2309644832\r\n", - "T00 ERR ... 2024-8-28 20:19:30 DIIs error 2.04339949123e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:30 Delta Etot -2.54897599916e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Total Energy -40.2309644832\r\n", + "T00 ERR ... 2024-8-30 5:14:42 DIIs error 2.04339949463e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Delta Etot -2.54897557284e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:30 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:14:42 Iteration 8 of 100" ] }, { @@ -7145,11 +7121,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Total Energy -40.2309644835\r\n", - "T00 ERR ... 2024-8-28 20:19:31 DIIs error 1.08208146436e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Delta Etot -2.43041142767e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Total Energy -40.2309644835\r\n", + "T00 ERR ... 2024-8-30 5:14:42 DIIs error 1.08208146858e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Delta Etot -2.42977193921e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:31 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:14:42 Iteration 9 of 100" ] }, { @@ -7157,11 +7133,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Total Energy -40.2309644838\r\n", - "T00 ERR ... 2024-8-28 20:19:31 DIIs error 3.49441973854e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Delta Etot -3.89036358683e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Total Energy -40.2309644838\r\n", + "T00 ERR ... 2024-8-30 5:14:42 DIIs error 3.49441979608e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Delta Etot -3.8910030753e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:31 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:14:42 Iteration 10 of 100" ] }, { @@ -7169,11 +7145,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Total Energy -40.2309644839\r\n", - "T00 ERR ... 2024-8-28 20:19:31 DIIs error 9.09133209324e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Delta Etot -4.52615722679e-11\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Total Energy -40.2309644839\r\n", + "T00 ERR ... 2024-8-30 5:14:42 DIIs error 9.0913323861e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Delta Etot -4.52686776953e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:31 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:14:42 Iteration 11 of 100" ] }, { @@ -7181,13 +7157,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Total Energy -40.2309644839\r\n", - "T00 ERR ... 2024-8-28 20:19:31 DIIs error 1.36335637916e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Delta Etot -2.95585778076e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36335638e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Final Single Point Energy -40.2309644839 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Final Local Exc contribution -5.18429664439 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Final Non Local Ex contribution -1.63926629433 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Total Energy -40.2309644839\r\n", + "T00 ERR ... 2024-8-30 5:14:42 DIIs error 1.36337979719e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Delta Etot -2.95585778076e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3633798e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Final Single Point Energy -40.2309644839 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Final Local Exc contribution -5.18429664439 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:42 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", @@ -7207,17 +7183,17 @@ "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 ... 2024-8-28 20:19:31 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-30 5:14:42 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 ... 2024-8-28 20:19:31 DFT calculation took 1.812387909 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:31 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:31 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:31 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:42 DFT calculation took 1.816628706 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:42 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:42 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:42 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-28 20:19:31 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:42 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", @@ -7232,21 +7208,21 @@ "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 ... 2024-8-28 20:19:31 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-28 20:19:31 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-30 5:14:42 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:42 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 ... 2024-8-28 20:19:31 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:31 Calculated Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-8-30 5:14:42 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:42 Calculated Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -7254,7 +7230,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-30 5:14:42 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -7262,10 +7238,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-28 20:19:31 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-30 5:14:42 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-30 5:14:42 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -7292,8 +7268,8 @@ "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 ... 2024-8-28 20:19:31 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-28 20:19:31 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:42 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-30 5:14:42 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", @@ -7312,29 +7288,29 @@ "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 ... 2024-8-28 20:19:31 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:31 GW calculation took 0.133746578 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:31 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:31 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:31 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:31 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:31 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:31 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:31 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:31-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:31- Davidson ran for 0.007429074secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:31-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-30 5:14:42 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:42 GW calculation took 0.137466526 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:42 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:42 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:42 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:42 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:42 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:42 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:42 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:42-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:42- Davidson ran for 0.007355859secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:42-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:42 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 = +22.7905 = -11.2000\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 2 Omega = +11.768399831501 eV lamdba = +105.37 nm = +22.9506 = -11.1822\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 3 Omega = +11.826923914523 eV lamdba = +104.85 nm = +22.4823 = -10.6554\r\n", + "T00 ERR ... T = 3 Omega = +11.826923914522 eV lamdba = +104.85 nm = +22.4823 = -10.6554\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 4 Omega = +11.875230259540 eV lamdba = +104.42 nm = +22.4505 = -10.5753\r\n", "T00 ERR ... \r\n", @@ -7342,7 +7318,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 6 Omega = +13.750474335853 eV lamdba = +90.18 nm = +22.2954 = -8.5449\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 7 Omega = +13.943140574726 eV lamdba = +88.93 nm = +22.3951 = -8.4520\r\n", + "T00 ERR ... T = 7 Omega = +13.943140574725 eV lamdba = +88.93 nm = +22.3951 = -8.4520\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 8 Omega = +14.129689426818 eV lamdba = +87.76 nm = +22.7314 = -8.6017\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 72.0%\r\n", @@ -7352,32 +7328,39 @@ "T00 ERR ... T = 10 Omega = +14.374586671074 eV lamdba = +86.26 nm = +22.8659 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:31 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:31 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:31 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:31 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:31 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:31 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:31 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:31 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:31-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:31- Davidson ran for 0.008044519secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:31-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-30 5:14:42 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:42 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:42 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:42 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:42 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:42 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:42 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:42 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:42-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:42- Davidson ran for 0.008137083secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:42-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Solved BSE for singlets " + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838611776691 eV lamdba = +89.60 nm = +21.2209 = +0.9777 = -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 = +21.2940 = +1.0288 = -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 ... S = 2 Omega = +13.899998164264 eV lamdba = +89.21 nm = +21.2940 = +1.0288 = -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", "T00 ERR ... S = 3 Omega = +13.966194038942 eV lamdba = +88.79 nm = +21.3573 = +1.1858 = -8.5769\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3187 dz = -0.6421 |d|^2 = +0.9012 f = +0.3084\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3187 dz = +0.6421 |d|^2 = +0.9012 f = +0.3084\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551205121971 eV lamdba = +85.22 nm = +22.7164 = +0.3386 = -8.5038\r\n", @@ -7385,17 +7368,17 @@ "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 = +22.7823 = +0.3231 = -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 = +22.8480 = +0.2778 = -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 ... 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 = +22.8543 = +0.7066 = -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 = +15.014741423126 eV lamdba = +82.59 nm = +22.9067 = +0.6671 = -8.5591\r\n", + "T00 ERR ... S = 8 Omega = +15.014741423125 eV lamdba = +82.59 nm = +22.9067 = +0.6671 = -8.5591\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0181 dy = -0.0439 dz = +0.0305 |d|^2 = +0.0032 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%\r\n", "T00 ERR ... \r\n", @@ -7406,11 +7389,12 @@ "T00 ERR ... S = 10 Omega = +16.031813694298 eV lamdba = +77.35 nm = +23.2251 = +2.2797 = -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 ... 2024-8-28 20:19:31 BSE calculation took 0.018037395 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:31 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-30 5:14:42 BSE calculation took 0.018044599 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:42 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Evaluating interaction between polarregion 1 and qmregion 0" + "T00 ERR ... 2024-8-30 5:14:42 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... Next State is: s1" ] }, { @@ -7418,7 +7402,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Next State is: s1" + "T00 ERR ... 2024-8-30 5:14:43 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:14:43 CG: #iterations: 2, estimated error: 2.73665623618e-05" ] }, { @@ -7426,14 +7412,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:19:31 CG: #iterations: 2, estimated error: 2.73665623726e-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 ... 2024-8-28 20:19:31 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Writing checkpoint to checkpoint_iter_8.hdf5" + "T00 ERR ... 2024-8-30 5:14:43 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Writing checkpoint to checkpoint_iter_8.hdf5" ] }, { @@ -7441,28 +7424,28 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.41849801e-06 RMS Dmat=0.0003010438461 MaxDmat=0.001733243491\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Region:polarregion 1 is converged deltaE=3.11254254e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:31 --Total Energy all regions -39.72068217\r\n", - "T00 ERR ... 2024-8-28 20:19:31 --Inter Region SCF Iteration 9 of 50\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.418497954e-06 RMS Dmat=0.0003010438459 MaxDmat=0.00173324349\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Region:polarregion 1 is converged deltaE=3.112542537e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:43 --Total Energy all regions -39.72068217\r\n", + "T00 ERR ... 2024-8-30 5:14:43 --Inter Region SCF Iteration 9 of 50\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:43 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:43 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 ... 2024-8-28 20:19:31 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:43 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", @@ -7472,10 +7455,10 @@ "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 ... 2024-8-28 20:19:31 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:19:31 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:31 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-28 20:19:31 1350 External sites\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:14:43 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:43 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-30 5:14:43 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", @@ -7535,19 +7518,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:32 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:32 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-28 20:19:32 Using hybrid functional with alpha=0.25" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:32 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-28 20:19:32 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:19:32 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:14:43 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Calculating atom density for C" ] }, { @@ -7555,7 +7531,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:32 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:14:44 Calculating atom density for H" ] }, { @@ -7563,10 +7539,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:32 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-30 5:14:44 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:32 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:14:44 Iteration 1 of 100" ] }, { @@ -7574,11 +7550,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:32 Total Energy -40.145662034\r\n", - "T00 ERR ... 2024-8-28 20:19:32 DIIs error 0.219656569436\r\n", - "T00 ERR ... 2024-8-28 20:19:32 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.145662034\r\n", + "T00 ERR ... 2024-8-30 5:14:44 DIIs error 0.219656569436\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:32 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:14:44 Iteration 2 of 100" ] }, { @@ -7586,11 +7562,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.1815804354\r\n", - "T00 ERR ... 2024-8-28 20:19:33 DIIs error 0.128764126108\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Delta Etot -0.035918401391\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.1815804354\r\n", + "T00 ERR ... 2024-8-30 5:14:44 DIIs error 0.128764126108\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Delta Etot -0.035918401391\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:14:44 Iteration 3 of 100" ] }, { @@ -7598,11 +7574,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.1980546609\r\n", - "T00 ERR ... 2024-8-28 20:19:33 DIIs error 0.0793380627148\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Delta Etot -0.0164742255418\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.1980546609\r\n", + "T00 ERR ... 2024-8-30 5:14:44 DIIs error 0.0793380627148\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Delta Etot -0.0164742255418\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:14:44 Iteration 4 of 100" ] }, { @@ -7610,11 +7586,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.2287153768\r\n", - "T00 ERR ... 2024-8-28 20:19:33 DIIs error 0.0296186506909\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Delta Etot -0.0306607158465\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.2287153768\r\n", + "T00 ERR ... 2024-8-30 5:14:44 DIIs error 0.0296186506909\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Delta Etot -0.0306607158465\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:14:44 Iteration 5 of 100" ] }, { @@ -7622,11 +7598,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.2286074947\r\n", - "T00 ERR ... 2024-8-28 20:19:33 DIIs error 0.0311986969051\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Delta Etot 0.000107882067411\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.2286074947\r\n", + "T00 ERR ... 2024-8-30 5:14:44 DIIs error 0.0311986969051\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Delta Etot 0.000107882067383\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:14:44 Iteration 6 of 100" ] }, { @@ -7634,11 +7610,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.2309588254\r\n", - "T00 ERR ... 2024-8-28 20:19:33 DIIs error 0.000318947444485\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Delta Etot -0.00235133068766\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.2309588254\r\n", + "T00 ERR ... 2024-8-30 5:14:44 DIIs error 0.000318947444505\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Delta Etot -0.00235133068769\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:14:44 Iteration 7 of 100" ] }, { @@ -7646,11 +7622,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.2309590803\r\n", - "T00 ERR ... 2024-8-28 20:19:33 DIIs error 2.04315894567e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Delta Etot -2.54895979879e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.2309590803\r\n", + "T00 ERR ... 2024-8-30 5:14:44 DIIs error 2.04315894752e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Delta Etot -2.54895923035e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:14:44 Iteration 8 of 100" ] }, { @@ -7658,11 +7634,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.2309590805\r\n", - "T00 ERR ... 2024-8-28 20:19:33 DIIs error 1.08205769786e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Delta Etot -2.43034037339e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.2309590805\r\n", + "T00 ERR ... 2024-8-30 5:14:44 DIIs error 1.08205769936e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Delta Etot -2.43034037339e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:14:44 Iteration 9 of 100" ] }, { @@ -7670,11 +7646,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.2309590809\r\n", - "T00 ERR ... 2024-8-28 20:19:33 DIIs error 3.49759924281e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Delta Etot -3.88901355564e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.2309590809\r\n", + "T00 ERR ... 2024-8-30 5:14:44 DIIs error 3.49759925457e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Delta Etot -3.88943988128e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:14:44 Iteration 10 of 100" ] }, { @@ -7682,11 +7658,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.2309590809\r\n", - "T00 ERR ... 2024-8-28 20:19:33 DIIs error 9.09315443609e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Delta Etot -4.52047288491e-11\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.2309590809\r\n", + "T00 ERR ... 2024-8-30 5:14:44 DIIs error 9.0931543831e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Delta Etot -4.52189397038e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:14:44 Iteration 11 of 100" ] }, { @@ -7694,13 +7670,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.230959081\r\n", - "T00 ERR ... 2024-8-28 20:19:33 DIIs error 1.36306996672e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Delta Etot -3.06243919113e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Total Energy has converged to -3.06243919e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36306997e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Final Single Point Energy -40.230959081 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Final Local Exc contribution -5.18429663115 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Final Non Local Ex contribution -1.63926628975 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.230959081\r\n", + "T00 ERR ... 2024-8-30 5:14:44 DIIs error 1.36307398008e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Delta Etot -3.00559577227e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Total Energy has converged to -3.00559577e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36307398e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Final Single Point Energy -40.230959081 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Final Local Exc contribution -5.18429663115 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:44 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", @@ -7720,17 +7696,17 @@ "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 ... 2024-8-28 20:19:33 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-30 5:14:44 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", + "\t\t dz=-0.0142953891774\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-28 20:19:33 DFT calculation took 1.811685385 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:33 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:33 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:33 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:44 DFT calculation took 1.807923729 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:45 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:45 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:45 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-28 20:19:33 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:45 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", @@ -7745,15 +7721,22 @@ "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 ... 2024-8-28 20:19:33 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-30 5:14:45 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:45 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 ... 2024-8-28 20:19:33 DFT data was created by xtp" + "T00 ERR ... 2024-8-30 5:14:45 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:45 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:45 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -7761,13 +7744,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-30 5:14:45 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-30 5:14:45 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -7775,10 +7755,6 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-28 20:19:33 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", @@ -7798,8 +7774,8 @@ "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 ... 2024-8-28 20:19:33 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:45 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-30 5:14:45 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", @@ -7818,38 +7794,31 @@ "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 ... 2024-8-28 20:19:33 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:33 GW calculation took 0.131207223 seconds." - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:33 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:33 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:33 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:33 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:33 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:33 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:33-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:33- Davidson ran for 0.009731124secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:33-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-30 5:14:45 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:45 GW calculation took 0.133708603 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:45 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:45 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:45 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:45 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:45 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:45 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:45 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:45-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:45- Davidson ran for 0.00735499secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:45-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:45 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 = +22.7900 = -11.1996\r\n", + "T00 ERR ... T = 1 Omega = +11.590450210928 eV lamdba = +106.98 nm = +22.7900 = -11.1996\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 2 Omega = +11.768436915408 eV lamdba = +105.37 nm = +22.9507 = -11.1823\r\n", + "T00 ERR ... T = 2 Omega = +11.768436915407 eV lamdba = +105.37 nm = +22.9507 = -11.1823\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 3 Omega = +11.827074595569 eV lamdba = +104.84 nm = +22.4832 = -10.6561\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 4 Omega = +11.875195227655 eV lamdba = +104.42 nm = +22.4500 = -10.5748\r\n", + "T00 ERR ... T = 4 Omega = +11.875195227654 eV lamdba = +104.42 nm = +22.4500 = -10.5748\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 5 Omega = +13.656657594868 eV lamdba = +90.80 nm = +22.2470 = -8.5903\r\n", "T00 ERR ... \r\n", @@ -7857,7 +7826,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 7 Omega = +13.943259371057 eV lamdba = +88.93 nm = +22.3952 = -8.4520\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +14.129640172461 eV lamdba = +87.76 nm = +22.7313 = -8.6017\r\n", + "T00 ERR ... T = 8 Omega = +14.129640172460 eV lamdba = +87.76 nm = +22.7313 = -8.6017\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 72.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 9 Omega = +14.226372414743 eV lamdba = +87.16 nm = +22.8418 = -8.6154\r\n", @@ -7865,21 +7834,21 @@ "T00 ERR ... T = 10 Omega = +14.374676546668 eV lamdba = +86.26 nm = +22.8660 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:33 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:33 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:33 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:33 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:33 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:33 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:33-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:33- Davidson ran for 0.00810365secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:33-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-30 5:14:45 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:45 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:45 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:45 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:45 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:45 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:45 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:45 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:45-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:45- Davidson ran for 0.008248684secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:45-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:45 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 = +21.2209 = +0.9776 = -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", @@ -7889,7 +7858,7 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1896 dy = +0.6257 dz = +0.4731 |d|^2 = +0.6513 f = +0.2218\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 3 Omega = +13.966211980022 eV lamdba = +88.79 nm = +21.3573 = +1.1860 = -8.5770\r\n", + "T00 ERR ... S = 3 Omega = +13.966211980021 eV lamdba = +88.79 nm = +21.3573 = +1.1860 = -8.5770\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3190 dz = -0.6421 |d|^2 = +0.9014 f = +0.3084\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", @@ -7906,10 +7875,10 @@ "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 = +22.8543 = +0.7066 = -8.5701\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0540 dy = +0.0878 dz = +0.0594 |d|^2 = +0.0142 f = +0.0052\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0540 dy = -0.0878 dz = -0.0594 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.014770780725 eV lamdba = +82.59 nm = +22.9068 = +0.6670 = -8.5591\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0179 dy = +0.0439 dz = -0.0304 |d|^2 = +0.0032 f = +0.0012\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0179 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 = +15.998982402875 eV lamdba = +77.50 nm = +23.1683 = +2.1886 = -9.3578\r\n", @@ -7919,11 +7888,11 @@ "T00 ERR ... S = 10 Omega = +16.031811994955 eV lamdba = +77.35 nm = +23.2251 = +2.2797 = -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 ... 2024-8-28 20:19:33 BSE calculation took 0.020692809 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:33 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-30 5:14:45 BSE calculation took 0.018177023 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:45 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -7932,7 +7901,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Evaluating interaction between polarregion 1 and staticregion 2" + "T00 ERR ... 2024-8-30 5:14:45 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:14:45 CG: #iterations: 1, estimated error: 4.81073266933e-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 ... 2024-8-30 5:14:45 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Writing checkpoint to checkpoint_iter_9.hdf5" ] }, { @@ -7940,13 +7916,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:19:34 CG: #iterations: 1, estimated error: 4.8107326693e-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 ... 2024-8-28 20:19:34 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Writing checkpoint to checkpoint_iter_9.hdf5" + "T00 ERR ... Region:qmregion 0 is not converged deltaE=3.12469426e-06 RMS Dmat=0.0001436156628 MaxDmat=0.0008267815803\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Region:polarregion 1 is converged deltaE=1.453495102e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:45 --Total Energy all regions -39.7206776\r\n", + "T00 ERR ... 2024-8-30 5:14:45 --Inter Region SCF Iteration 10 of 50\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Running DFT calculation" ] }, { @@ -7954,28 +7931,20 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=3.124694267e-06 RMS Dmat=0.0001436156627 MaxDmat=0.0008267815801\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Region:polarregion 1 is converged deltaE=1.453495101e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:34 --Total Energy all regions -39.7206776\r\n", - "T00 ERR ... 2024-8-28 20:19:34 --Inter Region SCF Iteration 10 of 50\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Evaluating interaction between qmregion 0 and staticregion 2\r\n", - "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:45 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:45 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 ... 2024-8-28 20:19:34 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:45 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", @@ -7985,17 +7954,10 @@ "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 ... 2024-8-28 20:19:34 Setup invariant parts of Electron Repulsion integrals " - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:34 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-28 20:19:34 1350 External sites\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:14:45 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:45 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-30 5:14:45 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", @@ -8055,10 +8017,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-30 5:14:45 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Using hybrid functional with alpha=0.25" ] }, { @@ -8066,8 +8027,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:14:45 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Calculating atom density for C" ] }, { @@ -8075,7 +8037,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:14:46 Calculating atom density for H" ] }, { @@ -8083,10 +8045,19 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:35 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-30 5:14:46 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:35 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:14:46 Iteration 1 of 100" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:46 Total Energy -40.1456604338\r\n", + "T00 ERR ... 2024-8-30 5:14:46 DIIs error 0.219656568785" ] }, { @@ -8094,11 +8065,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.1456604338\r\n", - "T00 ERR ... 2024-8-28 20:19:35 DIIs error 0.219656568785\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:14:46 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:35 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:14:46 Iteration 2 of 100" ] }, { @@ -8106,11 +8075,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.1815788354\r\n", - "T00 ERR ... 2024-8-28 20:19:35 DIIs error 0.128764126716\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Delta Etot -0.035918401647\r\n", + "T00 ERR ... 2024-8-30 5:14:46 Total Energy -40.1815788354\r\n", + "T00 ERR ... 2024-8-30 5:14:46 DIIs error 0.128764126716\r\n", + "T00 ERR ... 2024-8-30 5:14:46 Delta Etot -0.035918401647\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:35 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:14:46 Iteration 3 of 100" ] }, { @@ -8118,11 +8087,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.1980530614\r\n", - "T00 ERR ... 2024-8-28 20:19:35 DIIs error 0.0793380631784\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Delta Etot -0.016474225941\r\n", + "T00 ERR ... 2024-8-30 5:14:46 Total Energy -40.1980530614\r\n", + "T00 ERR ... 2024-8-30 5:14:46 DIIs error 0.0793380631784\r\n", + "T00 ERR ... 2024-8-30 5:14:46 Delta Etot -0.016474225941\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:35 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:14:46 Iteration 4 of 100" ] }, { @@ -8130,11 +8099,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.2287137776\r\n", - "T00 ERR ... 2024-8-28 20:19:35 DIIs error 0.0296185989468\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Delta Etot -0.0306607162725\r\n", + "T00 ERR ... 2024-8-30 5:14:46 Total Energy -40.2287137776\r\n", + "T00 ERR ... 2024-8-30 5:14:46 DIIs error 0.0296185989468\r\n", + "T00 ERR ... 2024-8-30 5:14:46 Delta Etot -0.0306607162725\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:35 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:14:46 Iteration 5 of 100" ] }, { @@ -8142,11 +8111,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.2286058958\r\n", - "T00 ERR ... 2024-8-28 20:19:35 DIIs error 0.0311986456688\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Delta Etot 0.000107881870235\r\n", + "T00 ERR ... 2024-8-30 5:14:46 Total Energy -40.2286058958\r\n", + "T00 ERR ... 2024-8-30 5:14:46 DIIs error 0.0311986456688\r\n", + "T00 ERR ... 2024-8-30 5:14:46 Delta Etot 0.000107881870235\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:35 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:14:46 Iteration 6 of 100" ] }, { @@ -8154,11 +8123,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.2309572264\r\n", - "T00 ERR ... 2024-8-28 20:19:35 DIIs error 0.000318946537675\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Delta Etot -0.00235133061732\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Total Energy -40.2309572264\r\n", + "T00 ERR ... 2024-8-30 5:14:47 DIIs error 0.000318946537685\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Delta Etot -0.00235133061727\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:35 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:14:47 Iteration 7 of 100" ] }, { @@ -8166,11 +8135,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.2309574813\r\n", - "T00 ERR ... 2024-8-28 20:19:35 DIIs error 2.0430456688e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Delta Etot -2.54895070384e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Total Energy -40.2309574813\r\n", + "T00 ERR ... 2024-8-30 5:14:47 DIIs error 2.0430456676e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Delta Etot -2.54895098806e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:35 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:14:47 Iteration 8 of 100" ] }, { @@ -8178,11 +8147,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.2309574815\r\n", - "T00 ERR ... 2024-8-28 20:19:35 DIIs error 1.08204648172e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Delta Etot -2.42934561356e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Total Energy -40.2309574815\r\n", + "T00 ERR ... 2024-8-30 5:14:47 DIIs error 1.08204648021e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Delta Etot -2.42948772211e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:35 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:14:47 Iteration 9 of 100" ] }, { @@ -8190,11 +8159,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.2309574819\r\n", - "T00 ERR ... 2024-8-28 20:19:35 DIIs error 3.49909566437e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Delta Etot -3.88958198982e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Total Energy -40.2309574819\r\n", + "T00 ERR ... 2024-8-30 5:14:47 DIIs error 3.49909564001e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Delta Etot -3.88951093555e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:35 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:14:47 Iteration 10 of 100" ] }, { @@ -8202,11 +8171,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Total Energy -40.230957482\r\n", - "T00 ERR ... 2024-8-28 20:19:36 DIIs error 9.09400770806e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Delta Etot -4.52544668406e-11\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Total Energy -40.230957482\r\n", + "T00 ERR ... 2024-8-30 5:14:47 DIIs error 9.09400760136e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Delta Etot -4.52757831226e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:36 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:14:47 Iteration 11 of 100" ] }, { @@ -8214,13 +8183,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Total Energy -40.230957482\r\n", - "T00 ERR ... 2024-8-28 20:19:36 DIIs error 1.36294720476e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Delta Etot -3.06954461848e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Total Energy has converged to -3.06954462e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3629472e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Final Single Point Energy -40.230957482 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Final Local Exc contribution -5.18429662622 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Final Non Local Ex contribution -1.63926628795 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Total Energy -40.230957482\r\n", + "T00 ERR ... 2024-8-30 5:14:47 DIIs error 1.3629354415e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Delta Etot -3.02691205434e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Total Energy has converged to -3.02691205e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36293544e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Final Single Point Energy -40.230957482 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Final Local Exc contribution -5.18429662622 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:47 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", @@ -8240,17 +8209,17 @@ "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 ... 2024-8-28 20:19:36 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-30 5:14:47 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 ... 2024-8-28 20:19:36 DFT calculation took 1.81086439 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:36 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:36 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:36 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:47 DFT calculation took 1.810227506 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:47 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:47 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:47 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-28 20:19:36 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:47 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", @@ -8265,29 +8234,18 @@ "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 ... 2024-8-28 20:19:36 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-28 20:19:36 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-30 5:14:47 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:47 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 ... 2024-8-28 20:19:36 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:36 Calculated Mmn_beta (3-center-repulsion x orbitals) " - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-30 5:14:47 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Loaded Auxbasis Set aux-def2-svp" ] }, { @@ -8295,10 +8253,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-28 20:19:36 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-30 5:14:47 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:47 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:47 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -8306,6 +8264,10 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-30 5:14:47 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-30 5:14:47 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", @@ -8325,8 +8287,8 @@ "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 ... 2024-8-28 20:19:36 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-28 20:19:36 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:47 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-30 5:14:47 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", @@ -8345,31 +8307,38 @@ "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 ... 2024-8-28 20:19:36 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:36 GW calculation took 0.132946887 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:36 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:36 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:36 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:36 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:36 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:36 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:36 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:36-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:36- Davidson ran for 0.008009052secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:36-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-30 5:14:47 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:47 GW calculation took 0.133259733 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:47 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:47 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:47 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:47 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:47 1 35 \t 1.41e-02 \t 0.00% converged" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:47 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:47 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:47-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:47- Davidson ran for 0.008464613secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:47-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:47 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 = +22.7898 = -11.1995\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 2 Omega = +11.768459600269 eV lamdba = +105.37 nm = +22.9507 = -11.1823\r\n", + "T00 ERR ... T = 2 Omega = +11.768459600268 eV lamdba = +105.37 nm = +22.9507 = -11.1823\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 3 Omega = +11.827147917115 eV lamdba = +104.84 nm = +22.4836 = -10.6565\r\n", + "T00 ERR ... T = 3 Omega = +11.827147917114 eV lamdba = +104.84 nm = +22.4836 = -10.6565\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 4 Omega = +11.875176908407 eV lamdba = +104.42 nm = +22.4497 = -10.5745\r\n", + "T00 ERR ... T = 4 Omega = +11.875176908406 eV lamdba = +104.42 nm = +22.4497 = -10.5745\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 5 Omega = +13.656602547567 eV lamdba = +90.80 nm = +22.2469 = -8.5903\r\n", "T00 ERR ... \r\n", @@ -8377,7 +8346,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 7 Omega = +13.943325046028 eV lamdba = +88.93 nm = +22.3953 = -8.4519\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +14.129617129981 eV lamdba = +87.76 nm = +22.7313 = -8.6017\r\n", + "T00 ERR ... T = 8 Omega = +14.129617129980 eV lamdba = +87.76 nm = +22.7313 = -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 = +22.8418 = -8.6154\r\n", @@ -8385,21 +8354,21 @@ "T00 ERR ... T = 10 Omega = +14.374727953325 eV lamdba = +86.26 nm = +22.8660 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:36 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:36 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:36 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:36 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:36 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:36 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:36 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:36 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:36-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:36- Davidson ran for 0.009212411secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:36-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-30 5:14:47 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:47 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:47 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:47 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:47 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:47 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:47 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:47 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:47-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:47- Davidson ran for 0.008434376secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:47-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:47 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 = +21.2209 = +0.9775 = -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", @@ -8426,24 +8395,25 @@ "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 = +22.8544 = +0.7066 = -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 = +15.014795400449 eV lamdba = +82.59 nm = +22.9068 = +0.6670 = -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 ... S = 8 Omega = +15.014795400448 eV lamdba = +82.59 nm = +22.9068 = +0.6670 = -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 ... HOMO-2 -> LUMO+3 : 70.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 9 Omega = +15.998976143327 eV lamdba = +77.50 nm = +23.1683 = +2.1885 = -9.3578\r\n", + "T00 ERR ... S = 9 Omega = +15.998976143326 eV lamdba = +77.50 nm = +23.1683 = +2.1885 = -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 = +23.2251 = +2.2797 = -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 ... 2024-8-28 20:19:36 BSE calculation took 0.019771118 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:36 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-30 5:14:47 BSE calculation took 0.019560354 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:47 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Evaluating interaction between polarregion 1 and qmregion 0" + "T00 ERR ... 2024-8-30 5:14:47 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... Next State is: s1" ] }, { @@ -8451,7 +8421,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Next State is: s1" + "T00 ERR ... 2024-8-30 5:14:47 Evaluating interaction between polarregion 1 and staticregion 2" ] }, { @@ -8459,14 +8429,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:19:36 CG: #iterations: 1, estimated error: 2.35101934206e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:14:47 CG: #iterations: 1, estimated error: 2.35101934076e-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 ... 2024-8-28 20:19:36 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Writing checkpoint to checkpoint_iter_10.hdf5" + "T00 ERR ... 2024-8-30 5:14:47 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Writing checkpoint to checkpoint_iter_10.hdf5" ] }, { @@ -8474,28 +8443,35 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.355845261e-07 RMS Dmat=6.754438204e-05 MaxDmat=0.000388275172\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Region:polarregion 1 is converged deltaE=7.103651366e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:36 --Total Energy all regions -39.72067635\r\n", - "T00 ERR ... 2024-8-28 20:19:36 --Inter Region SCF Iteration 11 of 50\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.355845545e-07 RMS Dmat=6.754438195e-05 MaxDmat=0.0003882751714\r\n", + "T00 ERR ... 2024-8-30 5:14:48 Region:polarregion 1 is converged deltaE=7.10365135e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:48 --Total Energy all regions -39.72067635\r\n", + "T00 ERR ... 2024-8-30 5:14:48 --Inter Region SCF Iteration 11 of 50\r\n", + "T00 ERR ... 2024-8-30 5:14:48 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:48 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:48 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:48 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:48 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 ... 2024-8-28 20:19:36 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:14:48 Loaded DFT Basis Set 3-21G with 17 functions" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:48 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:48 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-30 5:14:48 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-30 5:14:48 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:48 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", @@ -8505,10 +8481,10 @@ "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 ... 2024-8-28 20:19:36 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:19:36 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:36 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-28 20:19:36 1350 External sites\r\n", + "T00 ERR ... 2024-8-30 5:14:48 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:14:48 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:48 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-30 5:14:48 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", @@ -8568,12 +8544,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:14:48 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:48 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-30 5:14:48 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:48 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -8581,7 +8555,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:37 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:14:48 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:14:48 Calculating atom density for C" ] }, { @@ -8589,10 +8564,18 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:37 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-30 5:14:48 Calculating atom density for H" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:48 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:37 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:14:48 Iteration 1 of 100" ] }, { @@ -8600,11 +8583,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:37 Total Energy -40.1456588366\r\n", - "T00 ERR ... 2024-8-28 20:19:37 DIIs error 0.219656567759\r\n", - "T00 ERR ... 2024-8-28 20:19:37 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.1456588366\r\n", + "T00 ERR ... 2024-8-30 5:14:49 DIIs error 0.219656567759\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:37 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:14:49 Iteration 2 of 100" ] }, { @@ -8612,11 +8595,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:37 Total Energy -40.1815772378\r\n", - "T00 ERR ... 2024-8-28 20:19:37 DIIs error 0.1287641267\r\n", - "T00 ERR ... 2024-8-28 20:19:37 Delta Etot -0.0359184011559\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.1815772378\r\n", + "T00 ERR ... 2024-8-30 5:14:49 DIIs error 0.1287641267\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Delta Etot -0.0359184011559\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:37 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:14:49 Iteration 3 of 100" ] }, { @@ -8624,11 +8607,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:37 Total Energy -40.1980514636\r\n", - "T00 ERR ... 2024-8-28 20:19:37 DIIs error 0.0793380633235\r\n", - "T00 ERR ... 2024-8-28 20:19:37 Delta Etot -0.0164742258369\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.1980514636\r\n", + "T00 ERR ... 2024-8-30 5:14:49 DIIs error 0.0793380633235\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Delta Etot -0.0164742258369\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:37 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:14:49 Iteration 4 of 100" ] }, { @@ -8636,11 +8619,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:37 Total Energy -40.2287121796\r\n", - "T00 ERR ... 2024-8-28 20:19:37 DIIs error 0.0296185737691\r\n", - "T00 ERR ... 2024-8-28 20:19:37 Delta Etot -0.0306607159856\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.2287121796\r\n", + "T00 ERR ... 2024-8-30 5:14:49 DIIs error 0.0296185737691\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Delta Etot -0.0306607159857\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:37 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:14:49 Iteration 5 of 100" ] }, { @@ -8648,11 +8631,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Total Energy -40.2286042978\r\n", - "T00 ERR ... 2024-8-28 20:19:38 DIIs error 0.0311986208618\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Delta Etot 0.000107881798883\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.2286042978\r\n", + "T00 ERR ... 2024-8-30 5:14:49 DIIs error 0.0311986208618\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Delta Etot 0.000107881798947\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:38 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:14:49 Iteration 6 of 100" ] }, { @@ -8660,11 +8643,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Total Energy -40.2309556284\r\n", - "T00 ERR ... 2024-8-28 20:19:38 DIIs error 0.000318946182095\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Delta Etot -0.00235133055178\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.2309556284\r\n", + "T00 ERR ... 2024-8-30 5:14:49 DIIs error 0.000318946182\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Delta Etot -0.00235133055181\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:38 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:14:49 Iteration 7 of 100" ] }, { @@ -8672,11 +8655,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Total Energy -40.2309558833\r\n", - "T00 ERR ... 2024-8-28 20:19:38 DIIs error 2.04299058506e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Delta Etot -2.54894828799e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.2309558832\r\n", + "T00 ERR ... 2024-8-30 5:14:49 DIIs error 2.04299058606e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Delta Etot -2.54894736429e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:38 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:14:49 Iteration 8 of 100" ] }, { @@ -8684,11 +8667,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Total Energy -40.2309558835\r\n", - "T00 ERR ... 2024-8-28 20:19:38 DIIs error 1.08204104393e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Delta Etot -2.42856401655e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.2309558835\r\n", + "T00 ERR ... 2024-8-30 5:14:49 DIIs error 1.08204104466e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Delta Etot -2.42948772211e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:38 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:14:49 Iteration 9 of 100" ] }, { @@ -8696,11 +8679,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Total Energy -40.2309558839\r\n", - "T00 ERR ... 2024-8-28 20:19:38 DIIs error 3.4998229915e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Delta Etot -3.88851617572e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.2309558839\r\n", + "T00 ERR ... 2024-8-30 5:14:49 DIIs error 3.49982297825e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Delta Etot -3.88887144709e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:38 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:14:49 Iteration 10 of 100" ] }, { @@ -8708,11 +8691,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Total Energy -40.2309558839\r\n", - "T00 ERR ... 2024-8-28 20:19:38 DIIs error 9.09442030066e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Delta Etot -4.53894699604e-11\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.2309558839\r\n", + "T00 ERR ... 2024-8-30 5:14:49 DIIs error 9.0944203539e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Delta Etot -4.53468373962e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:38 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:14:49 Iteration 11 of 100" ] }, { @@ -8720,13 +8703,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Total Energy -40.2309558839\r\n", - "T00 ERR ... 2024-8-28 20:19:38 DIIs error 1.3628260564e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Delta Etot -2.94164692605e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Total Energy has converged to -2.94164693e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36282606e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Final Single Point Energy -40.2309558839 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Final Local Exc contribution -5.18429662278 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Final Non Local Ex contribution -1.6392662868 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.2309558839\r\n", + "T00 ERR ... 2024-8-30 5:14:49 DIIs error 1.36279449784e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Delta Etot -2.95585778076e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3627945e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Final Single Point Energy -40.2309558839 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Final Local Exc contribution -5.18429662278 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:49 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", @@ -8746,24 +8729,17 @@ "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 ... 2024-8-28 20:19:38 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-30 5:14:49 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 ... 2024-8-28 20:19:38 DFT calculation took 1.802313783 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:38 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:38 GW level range [0:16]" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:38 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:49 DFT calculation took 1.82135223 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:49 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:49 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:49 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-28 20:19:38 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:49 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", @@ -8778,22 +8754,18 @@ "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 ... 2024-8-28 20:19:38 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-28 20:19:38 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-30 5:14:49 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:49 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 ... 2024-8-28 20:19:38 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:38 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:38 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-30 5:14:49 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Loaded Auxbasis Set aux-def2-svp" ] }, { @@ -8801,10 +8773,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-28 20:19:38 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-30 5:14:49 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:49 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:49 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -8812,6 +8784,10 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-30 5:14:49 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-30 5:14:49 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", @@ -8831,8 +8807,8 @@ "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 ... 2024-8-28 20:19:38 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-28 20:19:38 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:49 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-30 5:14:50 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", @@ -8851,90 +8827,97 @@ "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 ... 2024-8-28 20:19:38 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:38 GW calculation took 0.13099656 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:38 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:38 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:38 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:38 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:38 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:38 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:38 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:38-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:38- Davidson ran for 0.007305662secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:38-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-30 5:14:50 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:50 GW calculation took 0.132011125 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:50 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:50 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:50 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:50 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:50 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:50 2 50 \t 8.59e-04 \t 10.00% converged" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:50 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:50-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:50- Davidson ran for 0.008100647secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:50-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:50 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 = +22.7897 = -11.1994\r\n", + "T00 ERR ... T = 1 Omega = +11.590344971898 eV lamdba = +106.99 nm = +22.7897 = -11.1994\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 2 Omega = +11.768470634381 eV lamdba = +105.37 nm = +22.9508 = -11.1824\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 3 Omega = +11.827182819547 eV lamdba = +104.84 nm = +22.4838 = -10.6567\r\n", + "T00 ERR ... T = 3 Omega = +11.827182819546 eV lamdba = +104.84 nm = +22.4838 = -10.6567\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 4 Omega = +11.875166718334 eV lamdba = +104.42 nm = +22.4496 = -10.5744\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 5 Omega = +13.656575507219 eV lamdba = +90.80 nm = +22.2469 = -8.5903\r\n", + "T00 ERR ... T = 5 Omega = +13.656575507218 eV lamdba = +90.80 nm = +22.2469 = -8.5903\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 6 Omega = +13.750177897105 eV lamdba = +90.18 nm = +22.2952 = -8.5451\r\n", + "T00 ERR ... T = 6 Omega = +13.750177897104 eV lamdba = +90.18 nm = +22.2952 = -8.5451\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 7 Omega = +13.943357642800 eV lamdba = +88.93 nm = +22.3953 = -8.4519\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +14.129606648008 eV lamdba = +87.76 nm = +22.7313 = -8.6017\r\n", + "T00 ERR ... T = 8 Omega = +14.129606648007 eV lamdba = +87.76 nm = +22.7313 = -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 = +22.8418 = -8.6154\r\n", + "T00 ERR ... T = 9 Omega = +14.226405980499 eV lamdba = +87.16 nm = +22.8418 = -8.6154\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 10 Omega = +14.374752757973 eV lamdba = +86.26 nm = +22.8660 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:38 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:38 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:38 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:38 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:38 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:38 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:38 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:38 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:38-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:38- Davidson ran for 0.008150148secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:38-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-30 5:14:50 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:50 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:50 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:50 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:50 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:50 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:50 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:50 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:50-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:50- Davidson ran for 0.01004661secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:50-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:50 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 = +21.2209 = +0.9775 = -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 ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.899873480357 eV lamdba = +89.21 nm = +21.2939 = +1.0286 = -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 = +0.2218\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1892 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 = +13.966246528094 eV lamdba = +88.79 nm = +21.3573 = +1.1861 = -8.5771\r\n", - "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 ... 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 = +14.551119373006 eV lamdba = +85.22 nm = +22.7161 = +0.3388 = -8.5038\r\n", + "T00 ERR ... S = 4 Omega = +14.551119373005 eV lamdba = +85.22 nm = +22.7161 = +0.3388 = -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 = +22.7821 = +0.3233 = -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 ... S = 5 Omega = +14.601149540691 eV lamdba = +84.92 nm = +22.7821 = +0.3233 = -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 = +14.637535725429 eV lamdba = +84.71 nm = +22.8482 = +0.2777 = -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 = +22.8544 = +0.7066 = -8.5701\r\n", + "T00 ERR ... S = 7 Omega = +14.990795226242 eV lamdba = +82.72 nm = +22.8544 = +0.7066 = -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 = +15.014806800725 eV lamdba = +82.59 nm = +22.9069 = +0.6670 = -8.5590\r\n", + "T00 ERR ... S = 8 Omega = +15.014806800724 eV lamdba = +82.59 nm = +22.9069 = +0.6670 = -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", @@ -8945,11 +8928,11 @@ "T00 ERR ... S = 10 Omega = +16.031817507850 eV lamdba = +77.35 nm = +23.2251 = +2.2797 = -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 ... 2024-8-28 20:19:38 BSE calculation took 0.018028709 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:38 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-30 5:14:50 BSE calculation took 0.020675752 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:50 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -8958,14 +8941,21 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:19:39 CG: #iterations: 1, estimated error: 1.15274917443e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Starting Solving for classical polarization with 1380 degrees of freedom." + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:50 CG: #iterations: 1, estimated error: 1.15274917814e-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 ... 2024-8-28 20:19:39 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Writing checkpoint to checkpoint_iter_11.hdf5" + "T00 ERR ... 2024-8-30 5:14:50 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Writing checkpoint to checkpoint_iter_11.hdf5" ] }, { @@ -8973,23 +8963,23 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.075990625e-06 RMS Dmat=3.268857231e-05 MaxDmat=0.0001881162352\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Region:polarregion 1 is converged deltaE=3.385795546e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:39 --Total Energy all regions -39.72067494\r\n", - "T00 ERR ... 2024-8-28 20:19:39 --Inter Region SCF Iteration 12 of 50\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.075990568e-06 RMS Dmat=3.268857254e-05 MaxDmat=0.0001881162365\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Region:polarregion 1 is converged deltaE=3.385795571e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:50 --Total Energy all regions -39.72067494\r\n", + "T00 ERR ... 2024-8-30 5:14:50 --Inter Region SCF Iteration 12 of 50\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:50 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:50 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 ... 2024-8-28 20:19:39 Loaded DFT Basis Set 3-21G with 17 functions" + "T00 ERR ... 2024-8-30 5:14:50 Loaded DFT Basis Set 3-21G with 17 functions" ] }, { @@ -8997,11 +8987,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:50 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", @@ -9011,10 +9001,10 @@ "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 ... 2024-8-28 20:19:39 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:19:39 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:39 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-28 20:19:39 1350 External sites\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:14:50 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:50 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-30 5:14:50 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", @@ -9074,9 +9064,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-8-30 5:14:50 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -9084,9 +9075,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:14:50 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Calculating atom density for C" ] }, { @@ -9094,7 +9084,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:14:51 Calculating atom density for H" ] }, { @@ -9102,10 +9092,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:40 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-30 5:14:51 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:40 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:14:51 Iteration 1 of 100" ] }, { @@ -9113,11 +9103,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.1456579855\r\n", - "T00 ERR ... 2024-8-28 20:19:40 DIIs error 0.219656567285\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:14:51 Total Energy -40.1456579855\r\n", + "T00 ERR ... 2024-8-30 5:14:51 DIIs error 0.219656567285\r\n", + "T00 ERR ... 2024-8-30 5:14:51 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:40 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:14:51 Iteration 2 of 100" ] }, { @@ -9125,11 +9115,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.1815763865\r\n", - "T00 ERR ... 2024-8-28 20:19:40 DIIs error 0.128764126699\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Delta Etot -0.0359184009341\r\n", + "T00 ERR ... 2024-8-30 5:14:51 Total Energy -40.1815763865\r\n", + "T00 ERR ... 2024-8-30 5:14:51 DIIs error 0.128764126699\r\n", + "T00 ERR ... 2024-8-30 5:14:51 Delta Etot -0.0359184009342\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:40 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:14:51 Iteration 3 of 100" ] }, { @@ -9137,11 +9127,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.1980506123\r\n", - "T00 ERR ... 2024-8-28 20:19:40 DIIs error 0.0793380633948\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Delta Etot -0.0164742257933\r\n", + "T00 ERR ... 2024-8-30 5:14:51 Total Energy -40.1980506123\r\n", + "T00 ERR ... 2024-8-30 5:14:51 DIIs error 0.0793380633948\r\n", + "T00 ERR ... 2024-8-30 5:14:51 Delta Etot -0.0164742257932\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:40 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:14:51 Iteration 4 of 100" ] }, { @@ -9149,11 +9139,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.2287113281\r\n", - "T00 ERR ... 2024-8-28 20:19:40 DIIs error 0.02961856188\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Delta Etot -0.030660715859\r\n", + "T00 ERR ... 2024-8-30 5:14:51 Total Energy -40.2287113281\r\n", + "T00 ERR ... 2024-8-30 5:14:51 DIIs error 0.02961856188\r\n", + "T00 ERR ... 2024-8-30 5:14:51 Delta Etot -0.030660715859\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:40 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:14:51 Iteration 5 of 100" ] }, { @@ -9161,11 +9151,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.2286034464\r\n", - "T00 ERR ... 2024-8-28 20:19:40 DIIs error 0.0311986091432\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Delta Etot 0.000107881764414\r\n", + "T00 ERR ... 2024-8-30 5:14:51 Total Energy -40.2286034464\r\n", + "T00 ERR ... 2024-8-30 5:14:51 DIIs error 0.0311986091432\r\n", + "T00 ERR ... 2024-8-30 5:14:51 Delta Etot 0.000107881764393\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:40 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:14:51 Iteration 6 of 100" ] }, { @@ -9173,11 +9163,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.2309547769\r\n", - "T00 ERR ... 2024-8-28 20:19:40 DIIs error 0.000318946011596\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Delta Etot -0.00235133052117\r\n", + "T00 ERR ... 2024-8-30 5:14:51 Total Energy -40.2309547769\r\n", + "T00 ERR ... 2024-8-30 5:14:51 DIIs error 0.000318946011543\r\n", + "T00 ERR ... 2024-8-30 5:14:51 Delta Etot -0.00235133052109\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:40 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:14:51 Iteration 7 of 100" ] }, { @@ -9185,11 +9175,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.2309550318\r\n", - "T00 ERR ... 2024-8-28 20:19:40 DIIs error 2.04296438056e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Delta Etot -2.54894530372e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Total Energy -40.2309550318\r\n", + "T00 ERR ... 2024-8-30 5:14:52 DIIs error 2.04296438118e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Delta Etot -2.54894573004e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:40 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:14:52 Iteration 8 of 100" ] }, { @@ -9197,11 +9187,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.230955032\r\n", - "T00 ERR ... 2024-8-28 20:19:40 DIIs error 1.08203845852e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Delta Etot -2.43069564476e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Total Energy -40.230955032\r\n", + "T00 ERR ... 2024-8-30 5:14:52 DIIs error 1.08203845918e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Delta Etot -2.43055353621e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:40 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:14:52 Iteration 9 of 100" ] }, { @@ -9209,11 +9199,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.2309550324\r\n", - "T00 ERR ... 2024-8-28 20:19:40 DIIs error 3.50016891447e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Delta Etot -3.88816090435e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Total Energy -40.2309550324\r\n", + "T00 ERR ... 2024-8-30 5:14:52 DIIs error 3.50016894443e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Delta Etot -3.88787668726e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:40 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:14:52 Iteration 10 of 100" ] }, { @@ -9221,11 +9211,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.2309550325\r\n", - "T00 ERR ... 2024-8-28 20:19:40 DIIs error 9.09461752388e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Delta Etot -4.52970994047e-11\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Total Energy -40.2309550325\r\n", + "T00 ERR ... 2024-8-30 5:14:52 DIIs error 9.0946177128e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Delta Etot -4.53610482509e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:40 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:14:52 Iteration 11 of 100" ] }, { @@ -9233,13 +9223,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Total Energy -40.2309550325\r\n", - "T00 ERR ... 2024-8-28 20:19:41 DIIs error 1.3628518055e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Delta Etot -3.01270119962e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Total Energy has converged to -3.0127012e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36285181e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Final Single Point Energy -40.2309550325 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Final Local Exc contribution -5.18429662116 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Final Non Local Ex contribution -1.63926628625 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Total Energy -40.2309550325\r\n", + "T00 ERR ... 2024-8-30 5:14:52 DIIs error 1.36284056067e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Delta Etot -3.01270119962e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Total Energy has converged to -3.0127012e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36284056e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Final Single Point Energy -40.2309550325 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Final Local Exc contribution -5.18429662116 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:52 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", @@ -9259,17 +9249,17 @@ "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 ... 2024-8-28 20:19:41 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-30 5:14:52 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 ... 2024-8-28 20:19:41 DFT calculation took 1.904580628 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:41 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:41 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:41 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:52 DFT calculation took 1.888455201 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:52 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:52 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:52 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-28 20:19:41 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:52 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", @@ -9284,20 +9274,15 @@ "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 ... 2024-8-28 20:19:41 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-28 20:19:41 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-30 5:14:52 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:52 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 ... 2024-8-28 20:19:41 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Calculating Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-8-30 5:14:52 DFT data was created by xtp" ] }, { @@ -9305,8 +9290,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:41 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-30 5:14:52 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:52 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:52 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -9314,10 +9304,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-28 20:19:41 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-30 5:14:52 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-30 5:14:52 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -9344,8 +9334,8 @@ "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 ... 2024-8-28 20:19:41 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-28 20:19:41 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:52 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-30 5:14:52 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", @@ -9364,23 +9354,23 @@ "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 ... 2024-8-28 20:19:41 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:41 GW calculation took 0.131290896 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:41 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:41 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:41 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:41 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:41 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:41 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:41 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:41-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:41- Davidson ran for 0.007277519secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:41-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-30 5:14:52 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:52 GW calculation took 0.135701038 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:52 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:52 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:52 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:52 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:52 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:52 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:52 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:52-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:52- Davidson ran for 0.00729986secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:52-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:52 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 = +22.7897 = -11.1994\r\n", "T00 ERR ... \r\n", @@ -9396,7 +9386,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 7 Omega = +13.943372794006 eV lamdba = +88.93 nm = +22.3953 = -8.4519\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +14.129601334528 eV lamdba = +87.76 nm = +22.7313 = -8.6017\r\n", + "T00 ERR ... T = 8 Omega = +14.129601334527 eV lamdba = +87.76 nm = +22.7313 = -8.6017\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 72.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 9 Omega = +14.226411027887 eV lamdba = +87.16 nm = +22.8418 = -8.6154\r\n", @@ -9404,39 +9394,32 @@ "T00 ERR ... T = 10 Omega = +14.374764553030 eV lamdba = +86.26 nm = +22.8661 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:41 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:41 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:41 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:41 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:41 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:41 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:41 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:41 3 61 \t 3.38e-05 \t 100.00% converged" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:41-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:41- Davidson ran for 0.008187106secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:41-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-30 5:14:52 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:52 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:52 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:52 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:52 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:52 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:52 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:52 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:52-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:52- Davidson ran for 0.008208245secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:52-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:52 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 = +21.2209 = +0.9775 = -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 ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.899865540830 eV lamdba = +89.21 nm = +21.2939 = +1.0286 = -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 = +13.966251916705 eV lamdba = +88.79 nm = +21.3573 = +1.1861 = -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 = +22.7161 = +0.3388 = -8.5038\r\n", @@ -9465,11 +9448,11 @@ "T00 ERR ... S = 10 Omega = +16.031818467738 eV lamdba = +77.35 nm = +23.2251 = +2.2798 = -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 ... 2024-8-28 20:19:41 BSE calculation took 0.018253581 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:41 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-30 5:14:52 BSE calculation took 0.018015589 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:52 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -9478,14 +9461,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:19:41 CG: #iterations: 0, estimated error: 2.59639220384e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:14:52 CG: #iterations: 0, estimated error: 2.59639219685e-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 ... 2024-8-28 20:19:41 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Writing checkpoint to checkpoint_iter_12.hdf5" + "T00 ERR ... 2024-8-30 5:14:52 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Writing checkpoint to checkpoint_iter_12.hdf5" ] }, { @@ -9493,28 +9476,35 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.05740091e-07 RMS Dmat=1.562126853e-05 MaxDmat=8.998904023e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Region:polarregion 1 is converged deltaE=1.407804563e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:41 --Total Energy all regions -39.72067419\r\n", - "T00 ERR ... 2024-8-28 20:19:41 --Inter Region SCF Iteration 13 of 50\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.057400768e-07 RMS Dmat=1.562126844e-05 MaxDmat=8.998903967e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Region:polarregion 1 is converged deltaE=1.407804555e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:52 --Total Energy all regions -39.72067419\r\n", + "T00 ERR ... 2024-8-30 5:14:52 --Inter Region SCF Iteration 13 of 50\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:52 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:52 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 ... 2024-8-28 20:19:41 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Convergence Options:\r\n", + "T00 ERR ... H +29.6200 +0.7500 +6.2000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:52 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", @@ -9524,10 +9514,10 @@ "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 ... 2024-8-28 20:19:41 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:19:41 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:41 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-28 20:19:41 1350 External sites\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:14:52 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:52 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-30 5:14:52 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", @@ -9587,12 +9577,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:14:53 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:53 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-30 5:14:53 Using hybrid functional with alpha=0.25" ] }, { @@ -9600,7 +9587,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:42 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:14:53 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-30 5:14:53 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:14:53 Calculating atom density for C" ] }, { @@ -9608,10 +9597,18 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:42 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-30 5:14:53 Calculating atom density for H" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:53 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:42 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:14:53 Iteration 1 of 100" ] }, { @@ -9619,11 +9616,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:42 Total Energy -40.1456570578\r\n", - "T00 ERR ... 2024-8-28 20:19:42 DIIs error 0.219656567344\r\n", - "T00 ERR ... 2024-8-28 20:19:42 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:14:53 Total Energy -40.1456570578\r\n", + "T00 ERR ... 2024-8-30 5:14:53 DIIs error 0.219656567344\r\n", + "T00 ERR ... 2024-8-30 5:14:53 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:42 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:14:53 Iteration 2 of 100" ] }, { @@ -9631,11 +9628,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:42 Total Energy -40.1815754588\r\n", - "T00 ERR ... 2024-8-28 20:19:42 DIIs error 0.128764126813\r\n", - "T00 ERR ... 2024-8-28 20:19:42 Delta Etot -0.0359184010677\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.1815754588\r\n", + "T00 ERR ... 2024-8-30 5:14:54 DIIs error 0.128764126813\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Delta Etot -0.0359184010677\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:42 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:14:54 Iteration 3 of 100" ] }, { @@ -9643,11 +9640,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:42 Total Energy -40.1980496847\r\n", - "T00 ERR ... 2024-8-28 20:19:42 DIIs error 0.0793380634538\r\n", - "T00 ERR ... 2024-8-28 20:19:42 Delta Etot -0.016474225885\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.1980496847\r\n", + "T00 ERR ... 2024-8-30 5:14:54 DIIs error 0.0793380634538\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Delta Etot -0.016474225885\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:42 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:14:54 Iteration 4 of 100" ] }, { @@ -9655,11 +9652,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:42 Total Energy -40.2287104007\r\n", - "T00 ERR ... 2024-8-28 20:19:42 DIIs error 0.0296185567801\r\n", - "T00 ERR ... 2024-8-28 20:19:42 Delta Etot -0.0306607159878\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.2287104007\r\n", + "T00 ERR ... 2024-8-30 5:14:54 DIIs error 0.0296185567801\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Delta Etot -0.0306607159877\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:42 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:14:54 Iteration 5 of 100" ] }, { @@ -9667,11 +9664,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:42 Total Energy -40.228602519\r\n", - "T00 ERR ... 2024-8-28 20:19:42 DIIs error 0.0311986040824\r\n", - "T00 ERR ... 2024-8-28 20:19:42 Delta Etot 0.000107881740554\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.228602519\r\n", + "T00 ERR ... 2024-8-30 5:14:54 DIIs error 0.0311986040824\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Delta Etot 0.00010788174054\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:42 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:14:54 Iteration 6 of 100" ] }, { @@ -9679,11 +9676,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Total Energy -40.2309538495\r\n", - "T00 ERR ... 2024-8-28 20:19:43 DIIs error 0.000318945907406\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Delta Etot -0.00235133051962\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.2309538495\r\n", + "T00 ERR ... 2024-8-30 5:14:54 DIIs error 0.00031894590739\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Delta Etot -0.00235133051963\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:43 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:14:54 Iteration 7 of 100" ] }, { @@ -9691,11 +9688,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Total Energy -40.2309541044\r\n", - "T00 ERR ... 2024-8-28 20:19:43 DIIs error 2.04295313128e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Delta Etot -2.54894416685e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.2309541044\r\n", + "T00 ERR ... 2024-8-30 5:14:54 DIIs error 2.04295312907e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Delta Etot -2.54894473528e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:43 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:14:54 Iteration 8 of 100" ] }, { @@ -9703,11 +9700,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Total Energy -40.2309541046\r\n", - "T00 ERR ... 2024-8-28 20:19:43 DIIs error 1.08203733641e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Delta Etot -2.43034037339e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.2309541046\r\n", + "T00 ERR ... 2024-8-30 5:14:54 DIIs error 1.08203733818e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Delta Etot -2.4300561563e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:43 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:14:54 Iteration 9 of 100" ] }, { @@ -9715,11 +9712,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Total Energy -40.230954105\r\n", - "T00 ERR ... 2024-8-28 20:19:43 DIIs error 3.50031735783e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Delta Etot -3.88858722999e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.230954105\r\n", + "T00 ERR ... 2024-8-30 5:14:54 DIIs error 3.50031739079e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Delta Etot -3.88851617572e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:43 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:14:54 Iteration 10 of 100" ] }, { @@ -9727,11 +9724,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Total Energy -40.2309541051\r\n", - "T00 ERR ... 2024-8-28 20:19:43 DIIs error 9.09470085199e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Delta Etot -4.53681536783e-11\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.2309541051\r\n", + "T00 ERR ... 2024-8-30 5:14:54 DIIs error 9.09470106791e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Delta Etot -4.53397319689e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:43 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:14:54 Iteration 11 of 100" ] }, { @@ -9739,13 +9736,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Total Energy -40.2309541051\r\n", - "T00 ERR ... 2024-8-28 20:19:43 DIIs error 1.36280349614e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Delta Etot -2.97006863548e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Total Energy has converged to -2.97006864e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3628035e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Final Single Point Energy -40.2309541051 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Final Local Exc contribution -5.18429662085 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Final Non Local Ex contribution -1.63926628612 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.2309541051\r\n", + "T00 ERR ... 2024-8-30 5:14:54 DIIs error 1.3628041905e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Delta Etot -3.00559577227e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Total Energy has converged to -3.00559577e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36280419e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Final Single Point Energy -40.2309541051 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Final Local Exc contribution -5.18429662085 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:54 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", @@ -9765,24 +9762,17 @@ "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 ... 2024-8-28 20:19:43 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-30 5:14:54 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" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:43 DFT calculation took 1.808815775 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:43 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:43 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:43 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... Writing result to temp.orb\r\n", + "T00 ERR ... 2024-8-30 5:14:54 DFT calculation took 1.813062606 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:54 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:54 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:54 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-28 20:19:43 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:54 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", @@ -9797,22 +9787,18 @@ "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 ... 2024-8-28 20:19:43 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-28 20:19:43 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-30 5:14:54 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:54 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 ... 2024-8-28 20:19:43 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:43 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:43 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-30 5:14:54 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Loaded Auxbasis Set aux-def2-svp" ] }, { @@ -9820,10 +9806,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-28 20:19:43 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-30 5:14:54 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:54 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:54 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -9831,6 +9817,10 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-30 5:14:54 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-30 5:14:54 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", @@ -9850,8 +9840,8 @@ "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 ... 2024-8-28 20:19:43 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-28 20:19:43 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:54 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-30 5:14:54 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", @@ -9870,25 +9860,32 @@ "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 ... 2024-8-28 20:19:43 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:43 GW calculation took 0.134313219 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:43 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:43 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:43 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:43 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:43 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:43 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:43 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:43-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:43- Davidson ran for 0.007229149secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:43-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-30 5:14:54 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:54 GW calculation took 0.134951875 seconds." + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:54 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:54 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:54 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:54 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:54 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:54 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:54 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:54-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:54- Davidson ran for 0.009856747secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:54-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", - "T00 ERR ... T = 1 Omega = +11.590322009246 eV lamdba = +106.99 nm = +22.7896 = -11.1994\r\n", + "T00 ERR ... T = 1 Omega = +11.590322009247 eV lamdba = +106.99 nm = +22.7896 = -11.1994\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 2 Omega = +11.768478789870 eV lamdba = +105.37 nm = +22.9508 = -11.1824\r\n", "T00 ERR ... \r\n", @@ -9900,42 +9897,42 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 6 Omega = +13.750151204386 eV lamdba = +90.18 nm = +22.2952 = -8.5451\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 7 Omega = +13.943379288665 eV lamdba = +88.93 nm = +22.3953 = -8.4519\r\n", + "T00 ERR ... T = 7 Omega = +13.943379288664 eV lamdba = +88.93 nm = +22.3953 = -8.4519\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +14.129599168816 eV lamdba = +87.76 nm = +22.7313 = -8.6017\r\n", + "T00 ERR ... T = 8 Omega = +14.129599168817 eV lamdba = +87.76 nm = +22.7313 = -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 = +22.8418 = -8.6154\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 10 Omega = +14.374769677448 eV lamdba = +86.26 nm = +22.8661 = -8.4913\r\n", + "T00 ERR ... T = 10 Omega = +14.374769677449 eV lamdba = +86.26 nm = +22.8661 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:43 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:43 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:43 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:43 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:43 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:43 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:43 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:43 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:43-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:43- Davidson ran for 0.008056141secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:43-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-30 5:14:54 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:54 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:54 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:54 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:54 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:54 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:54 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:54 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:54-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:54- Davidson ran for 0.008205099secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:54-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838497169351 eV lamdba = +89.61 nm = +21.2209 = +0.9775 = -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 = +21.2939 = +1.0286 = -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 = +21.3574 = +1.1861 = -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 = +22.7161 = +0.3388 = -8.5038\r\n", @@ -9962,13 +9959,13 @@ "T00 ERR ... HOMO-2 -> LUMO+1 : 60.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 10 Omega = +16.031818856019 eV lamdba = +77.35 nm = +23.2251 = +2.2798 = -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 ... 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 ... 2024-8-28 20:19:43 BSE calculation took 0.017703438 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:43 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-30 5:14:54 BSE calculation took 0.020669208 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:54 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -9977,14 +9974,21 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:19:43 CG: #iterations: 0, estimated error: 1.32052617853e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:55 Evaluating interaction between polarregion 1 and staticregion 2" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:55 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:14:55 CG: #iterations: 0, estimated error: 1.3205261581e-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 ... 2024-8-28 20:19:43 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Writing checkpoint to checkpoint_iter_13.hdf5" + "T00 ERR ... 2024-8-30 5:14:55 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:55 Writing checkpoint to checkpoint_iter_13.hdf5" ] }, { @@ -9992,10 +9996,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is converged deltaE=8.250861967e-07 RMS Dmat=6.674984019e-06 MaxDmat=3.834895767e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:44 Region:polarregion 1 is converged deltaE=8.901880427e-08\r\n", - "T00 ERR ... 2024-8-28 20:19:44 --Total Energy all regions -39.72067327\r\n", - "T00 ERR ... 2024-8-28 20:19:44 Job converged after 13 iterations.\r\n", + "T00 ERR ... Region:qmregion 0 is converged deltaE=8.250862109e-07 RMS Dmat=6.67498384e-06 MaxDmat=3.834895664e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:55 Region:polarregion 1 is converged deltaE=8.901880194e-08\r\n", + "T00 ERR ... 2024-8-30 5:14:55 --Total Energy all regions -39.72067327\r\n", + "T00 ERR ... 2024-8-30 5:14:55 Job converged after 13 iterations.\r\n", "T00 ERR ... Next State is: s1\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -10055,10 +10059,10 @@ "execution_count": 28, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:19:44.653987Z", - "iopub.status.busy": "2024-08-28T20:19:44.653782Z", - "iopub.status.idle": "2024-08-28T20:19:44.656776Z", - "shell.execute_reply": "2024-08-28T20:19:44.656158Z" + "iopub.execute_input": "2024-08-30T05:14:56.016450Z", + "iopub.status.busy": "2024-08-30T05:14:56.016029Z", + "iopub.status.idle": "2024-08-30T05:14:56.018993Z", + "shell.execute_reply": "2024-08-30T05:14:56.018329Z" } }, "outputs": [], diff --git a/.doctrees/nbsphinx/xtp-tutorials/QMMM_LAMMPS.ipynb b/.doctrees/nbsphinx/xtp-tutorials/QMMM_LAMMPS.ipynb index 5a6d1fd88..76d60f9c5 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": "2024-08-28T20:19:47.035304Z", - "iopub.status.busy": "2024-08-28T20:19:47.035119Z", - "iopub.status.idle": "2024-08-28T20:19:47.164981Z", - "shell.execute_reply": "2024-08-28T20:19:47.164326Z" + "iopub.execute_input": "2024-08-30T05:14:58.421676Z", + "iopub.status.busy": "2024-08-30T05:14:58.421474Z", + "iopub.status.idle": "2024-08-30T05:14:58.552414Z", + "shell.execute_reply": "2024-08-30T05:14:58.551726Z" } }, "outputs": [ @@ -61,7 +61,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Runs excitation/charge transport tools\r\n", "\r\n", @@ -117,10 +117,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:19:47.168341Z", - "iopub.status.busy": "2024-08-28T20:19:47.168131Z", - "iopub.status.idle": "2024-08-28T20:19:47.278716Z", - "shell.execute_reply": "2024-08-28T20:19:47.278040Z" + "iopub.execute_input": "2024-08-30T05:14:58.556288Z", + "iopub.status.busy": "2024-08-30T05:14:58.556061Z", + "iopub.status.idle": "2024-08-30T05:14:58.667217Z", + "shell.execute_reply": "2024-08-30T05:14:58.666623Z" } }, "outputs": [], @@ -141,10 +141,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:19:47.281624Z", - "iopub.status.busy": "2024-08-28T20:19:47.281239Z", - "iopub.status.idle": "2024-08-28T20:19:49.830373Z", - "shell.execute_reply": "2024-08-28T20:19:49.829695Z" + "iopub.execute_input": "2024-08-30T05:14:58.670658Z", + "iopub.status.busy": "2024-08-30T05:14:58.670191Z", + "iopub.status.idle": "2024-08-30T05:15:01.296333Z", + "shell.execute_reply": "2024-08-30T05:15:01.295689Z" } }, "outputs": [], @@ -173,10 +173,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:19:49.833580Z", - "iopub.status.busy": "2024-08-28T20:19:49.833188Z", - "iopub.status.idle": "2024-08-28T20:19:51.049525Z", - "shell.execute_reply": "2024-08-28T20:19:51.048990Z" + "iopub.execute_input": "2024-08-30T05:15:01.299872Z", + "iopub.status.busy": "2024-08-30T05:15:01.299460Z", + "iopub.status.idle": "2024-08-30T05:15:02.520502Z", + "shell.execute_reply": "2024-08-30T05:15:02.519870Z" } }, "outputs": [ @@ -191,7 +191,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... mapchecker\r\n", @@ -264,10 +264,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:19:51.052351Z", - "iopub.status.busy": "2024-08-28T20:19:51.052142Z", - "iopub.status.idle": "2024-08-28T20:19:51.178030Z", - "shell.execute_reply": "2024-08-28T20:19:51.177538Z" + "iopub.execute_input": "2024-08-30T05:15:02.523587Z", + "iopub.status.busy": "2024-08-30T05:15:02.523368Z", + "iopub.status.idle": "2024-08-30T05:15:02.650481Z", + "shell.execute_reply": "2024-08-30T05:15:02.649844Z" } }, "outputs": [ @@ -296,10 +296,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:19:51.180495Z", - "iopub.status.busy": "2024-08-28T20:19:51.180294Z", - "iopub.status.idle": "2024-08-28T20:19:53.261889Z", - "shell.execute_reply": "2024-08-28T20:19:53.261308Z" + "iopub.execute_input": "2024-08-30T05:15:02.653467Z", + "iopub.status.busy": "2024-08-30T05:15:02.653091Z", + "iopub.status.idle": "2024-08-30T05:15:04.801255Z", + "shell.execute_reply": "2024-08-30T05:15:04.800575Z" } }, "outputs": [ @@ -314,7 +314,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... neighborlist\r\n", @@ -328,7 +328,13 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n", + ".... \r\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ "... neighborlist\r\n", " Using 1 threads\r\n", "Evaluating 1000 segments for neighborlist. \r\n", @@ -336,7 +342,7 @@ " ... ... Evaluating \r\n", "0% 10 20 30 40 50 60 70 80 90 100%\r\n", "|----|----|----|----|----|----|----|----|----|----|\r\n", - "**" + "****" ] }, { @@ -364,7 +370,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "******" + "*******" ] }, { @@ -378,14 +384,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "*********" + "************" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "*************\r\n", + "*******\r\n", "\r\n" ] }, @@ -415,10 +421,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:19:53.264704Z", - "iopub.status.busy": "2024-08-28T20:19:53.264516Z", - "iopub.status.idle": "2024-08-28T20:19:54.889479Z", - "shell.execute_reply": "2024-08-28T20:19:54.888903Z" + "iopub.execute_input": "2024-08-30T05:15:04.804682Z", + "iopub.status.busy": "2024-08-30T05:15:04.804272Z", + "iopub.status.idle": "2024-08-30T05:15:06.462051Z", + "shell.execute_reply": "2024-08-30T05:15:06.461400Z" } }, "outputs": [ @@ -433,7 +439,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... einternal\r\n", @@ -481,10 +487,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:19:54.892092Z", - "iopub.status.busy": "2024-08-28T20:19:54.891889Z", - "iopub.status.idle": "2024-08-28T20:19:55.813891Z", - "shell.execute_reply": "2024-08-28T20:19:55.813253Z" + "iopub.execute_input": "2024-08-30T05:15:06.465160Z", + "iopub.status.busy": "2024-08-30T05:15:06.464958Z", + "iopub.status.idle": "2024-08-30T05:15:07.425201Z", + "shell.execute_reply": "2024-08-30T05:15:07.424587Z" } }, "outputs": [ @@ -499,7 +505,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -572,10 +578,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:19:55.817274Z", - "iopub.status.busy": "2024-08-28T20:19:55.817066Z", - "iopub.status.idle": "2024-08-28T20:19:56.380513Z", - "shell.execute_reply": "2024-08-28T20:19:56.379868Z" + "iopub.execute_input": "2024-08-30T05:15:07.428492Z", + "iopub.status.busy": "2024-08-30T05:15:07.428251Z", + "iopub.status.idle": "2024-08-30T05:15:07.996640Z", + "shell.execute_reply": "2024-08-30T05:15:07.995954Z" } }, "outputs": [], @@ -599,10 +605,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:19:56.383720Z", - "iopub.status.busy": "2024-08-28T20:19:56.383231Z", - "iopub.status.idle": "2024-08-28T20:20:00.079891Z", - "shell.execute_reply": "2024-08-28T20:20:00.079199Z" + "iopub.execute_input": "2024-08-30T05:15:08.000109Z", + "iopub.status.busy": "2024-08-30T05:15:07.999623Z", + "iopub.status.idle": "2024-08-30T05:15:11.779706Z", + "shell.execute_reply": "2024-08-30T05:15:11.779023Z" } }, "outputs": [ @@ -617,7 +623,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -667,18 +673,8 @@ "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 ... 2024-8-28 20:19:57 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-28 20:19:57 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:19:57 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 ... 2024-8-28 20:19:57 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-30 5:15:9 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. " ] }, { @@ -686,6 +682,16 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... 2024-8-30 5:15:9 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:15:9 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 ... 2024-8-30 5:15:9 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:15:9 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", @@ -693,37 +699,22 @@ "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 ... 2024-8-28 20:19:57 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-28 20:19:57 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:19:57 CG: #iterations: 7, estimated error: 2.932571714e-05\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-30 5:15:9 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:15:9 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 ... 2024-8-28 20:19:57 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:15:9 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", - "T00 ERR ... Next job: ID = 2\r\n", - "T00 ERR ... Regions created\r\n", - "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= 1\r\n", - "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-28 20:19:57 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:19:57 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 ... 2024-8-28 20:19:57 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... Next job: ID = 2" ] }, { @@ -731,6 +722,21 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... Regions created\r\n", + "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= 1\r\n", + "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-30 5:15:9 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:15:9 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 ... 2024-8-30 5:15:9 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:15:9 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", @@ -738,18 +744,25 @@ "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 ... 2024-8-28 20:19:57 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-28 20:19:57 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:19:57 CG: #iterations: 5, estimated error: 3.321625188e-05\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-30 5:15:9 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:15:9 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 ... 2024-8-28 20:19:57 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Writing checkpoint to checkpoint_iter_1.hdf5" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job" @@ -799,7 +812,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -860,10 +873,10 @@ "execution_count": 11, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:20:00.083294Z", - "iopub.status.busy": "2024-08-28T20:20:00.082832Z", - "iopub.status.idle": "2024-08-28T20:20:01.382896Z", - "shell.execute_reply": "2024-08-28T20:20:01.382338Z" + "iopub.execute_input": "2024-08-30T05:15:11.782952Z", + "iopub.status.busy": "2024-08-30T05:15:11.782723Z", + "iopub.status.idle": "2024-08-30T05:15:13.091644Z", + "shell.execute_reply": "2024-08-30T05:15:13.091004Z" } }, "outputs": [ @@ -878,7 +891,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... eanalyze\r\n", @@ -950,10 +963,10 @@ "execution_count": 12, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:20:01.385805Z", - "iopub.status.busy": "2024-08-28T20:20:01.385614Z", - "iopub.status.idle": "2024-08-28T20:20:01.496786Z", - "shell.execute_reply": "2024-08-28T20:20:01.496273Z" + "iopub.execute_input": "2024-08-30T05:15:13.095033Z", + "iopub.status.busy": "2024-08-30T05:15:13.094568Z", + "iopub.status.idle": "2024-08-30T05:15:13.206654Z", + "shell.execute_reply": "2024-08-30T05:15:13.206010Z" } }, "outputs": [ @@ -987,10 +1000,10 @@ "execution_count": 13, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:20:01.499842Z", - "iopub.status.busy": "2024-08-28T20:20:01.499345Z", - "iopub.status.idle": "2024-08-28T20:20:01.609976Z", - "shell.execute_reply": "2024-08-28T20:20:01.609272Z" + "iopub.execute_input": "2024-08-30T05:15:13.209886Z", + "iopub.status.busy": "2024-08-30T05:15:13.209642Z", + "iopub.status.idle": "2024-08-30T05:15:13.321442Z", + "shell.execute_reply": "2024-08-30T05:15:13.320805Z" } }, "outputs": [ @@ -1040,10 +1053,10 @@ "execution_count": 14, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:20:01.614067Z", - "iopub.status.busy": "2024-08-28T20:20:01.613010Z", - "iopub.status.idle": "2024-08-28T20:20:02.801547Z", - "shell.execute_reply": "2024-08-28T20:20:02.800904Z" + "iopub.execute_input": "2024-08-30T05:15:13.324950Z", + "iopub.status.busy": "2024-08-30T05:15:13.324731Z", + "iopub.status.idle": "2024-08-30T05:15:14.520502Z", + "shell.execute_reply": "2024-08-30T05:15:14.519782Z" } }, "outputs": [ @@ -1058,7 +1071,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", @@ -1115,10 +1128,10 @@ "execution_count": 15, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:20:02.804875Z", - "iopub.status.busy": "2024-08-28T20:20:02.804690Z", - "iopub.status.idle": "2024-08-28T20:20:25.470581Z", - "shell.execute_reply": "2024-08-28T20:20:25.470004Z" + "iopub.execute_input": "2024-08-30T05:15:14.523770Z", + "iopub.status.busy": "2024-08-30T05:15:14.523557Z", + "iopub.status.idle": "2024-08-30T05:15:37.303541Z", + "shell.execute_reply": "2024-08-30T05:15:37.302917Z" } }, "outputs": [ @@ -1133,7 +1146,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", @@ -1173,7 +1186,7 @@ "text": [ "\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2024-8-28 20:20:3 Evaluating site 0\r\n", + "T00 ERR ... 2024-8-30 5:15:15 Evaluating site 0\r\n", "T00 ERR ... Running DFT" ] }, @@ -1199,8 +1212,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:20:11 Calculated Densities at Numerical Grid, Number of electrons is -6.77704e-08\r\n", - "T00 ERR ... 2024-8-28 20:20:11 Calculating ESP at CHELPG grid points" + "T00 ERR ... 2024-8-30 5:15:22 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08\r\n", + "T00 ERR ... 2024-8-30 5:15:22 Calculating ESP at CHELPG grid points" ] }, { @@ -1208,22 +1221,29 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:20:14 Netcharge constrained to 0\r\n", - "T00 ERR ... Sum of fitted charges: 9.71445e-16\r\n", + "T00 ERR ... 2024-8-30 5:15:26 Netcharge constrained to -0\r\n", + "T00 ERR ... Sum of fitted charges: -9.57567e-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", - "\t\t dx = +0.6800 dy = -0.1553 dz = +0.2850 |d|^2 = +0.5678\r\n", + "\t\t dx = -0.6800 dy = +0.1553 dz = -0.2850 |d|^2 = +0.5678\r\n", "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", + "\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 ... 2024-8-28 20:20:14 Finished evaluating site 0\r\n", - "T00 ERR ... Saving data to molecule_0.orb\r\n", + "T00 ERR ... 2024-8-30 5:15:26 Finished evaluating site 0\r\n", + "T00 ERR ... Saving data to molecule_0.orb" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Next job: ID = 1\r\n", - "T00 ERR ... 2024-8-28 20:20:14 Evaluating site 1\r\n", + "T00 ERR ... 2024-8-30 5:15:26 Evaluating site 1\r\n", "T00 ERR ... Running DFT" ] }, @@ -1249,8 +1269,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:20:22 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n", - "T00 ERR ... 2024-8-28 20:20:22 Calculating ESP at CHELPG grid points" + "T00 ERR ... 2024-8-30 5:15:33 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n", + "T00 ERR ... 2024-8-30 5:15:33 Calculating ESP at CHELPG grid points" ] }, { @@ -1258,8 +1278,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:20:25 Netcharge constrained to 0\r\n", - "T00 ERR ... Sum of fitted charges: 7.63278e-16\r\n", + "T00 ERR ... 2024-8-30 5:15:37 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", @@ -1267,7 +1287,7 @@ "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 ... 2024-8-28 20:20:25 Finished evaluating site 1\r\n", + "T00 ERR ... 2024-8-30 5:15:37 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", @@ -1332,10 +1352,10 @@ "execution_count": 16, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:20:25.473994Z", - "iopub.status.busy": "2024-08-28T20:20:25.473790Z", - "iopub.status.idle": "2024-08-28T20:20:27.727286Z", - "shell.execute_reply": "2024-08-28T20:20:27.726718Z" + "iopub.execute_input": "2024-08-30T05:15:37.307404Z", + "iopub.status.busy": "2024-08-30T05:15:37.306911Z", + "iopub.status.idle": "2024-08-30T05:15:39.591857Z", + "shell.execute_reply": "2024-08-30T05:15:39.591302Z" } }, "outputs": [ @@ -1350,7 +1370,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1399,10 +1419,10 @@ "execution_count": 17, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:20:27.730804Z", - "iopub.status.busy": "2024-08-28T20:20:27.730449Z", - "iopub.status.idle": "2024-08-28T20:20:28.160598Z", - "shell.execute_reply": "2024-08-28T20:20:28.159927Z" + "iopub.execute_input": "2024-08-30T05:15:39.595495Z", + "iopub.status.busy": "2024-08-30T05:15:39.594927Z", + "iopub.status.idle": "2024-08-30T05:15:40.027375Z", + "shell.execute_reply": "2024-08-30T05:15:40.026763Z" } }, "outputs": [], @@ -1423,10 +1443,10 @@ "execution_count": 18, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:20:28.163553Z", - "iopub.status.busy": "2024-08-28T20:20:28.163346Z", - "iopub.status.idle": "2024-08-28T20:21:03.857146Z", - "shell.execute_reply": "2024-08-28T20:21:03.856603Z" + "iopub.execute_input": "2024-08-30T05:15:40.030805Z", + "iopub.status.busy": "2024-08-30T05:15:40.030561Z", + "iopub.status.idle": "2024-08-30T05:16:15.878986Z", + "shell.execute_reply": "2024-08-30T05:16:15.878352Z" } }, "outputs": [ @@ -1441,7 +1461,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1470,14 +1490,7 @@ "output_type": "stream", "text": [ "\r\n", - "MST ERR Registered 90067 jobs." - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "MST ERR Registered 90067 jobs.\r\n", "T00 ERR ... Requesting next job" ] }, @@ -1495,7 +1508,7 @@ "text": [ "\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2024-8-28 20:20:36 Evaluating pair 0 [0:1] out of 90067\r\n", + "T00 ERR ... 2024-8-30 5:15:48 Evaluating pair 0 [0:1] out of 90067\r\n", "T00 ERR ... Running DFT" ] }, @@ -1523,7 +1536,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:20:55 Finished evaluating pair 0:1\r\n", + "T00 ERR ... 2024-8-30 5:16:7 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", @@ -1580,10 +1593,10 @@ "execution_count": 19, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:21:03.860275Z", - "iopub.status.busy": "2024-08-28T20:21:03.859902Z", - "iopub.status.idle": "2024-08-28T20:21:06.863123Z", - "shell.execute_reply": "2024-08-28T20:21:06.862461Z" + "iopub.execute_input": "2024-08-30T05:16:15.882334Z", + "iopub.status.busy": "2024-08-30T05:16:15.881656Z", + "iopub.status.idle": "2024-08-30T05:16:18.965871Z", + "shell.execute_reply": "2024-08-30T05:16:18.965265Z" } }, "outputs": [ @@ -1598,7 +1611,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1661,10 +1674,10 @@ "execution_count": 20, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:21:06.866126Z", - "iopub.status.busy": "2024-08-28T20:21:06.865716Z", - "iopub.status.idle": "2024-08-28T20:21:06.976462Z", - "shell.execute_reply": "2024-08-28T20:21:06.975904Z" + "iopub.execute_input": "2024-08-30T05:16:18.969130Z", + "iopub.status.busy": "2024-08-30T05:16:18.968723Z", + "iopub.status.idle": "2024-08-30T05:16:19.080117Z", + "shell.execute_reply": "2024-08-30T05:16:19.079549Z" } }, "outputs": [ @@ -1734,10 +1747,10 @@ "execution_count": 21, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:21:06.979403Z", - "iopub.status.busy": "2024-08-28T20:21:06.978884Z", - "iopub.status.idle": "2024-08-28T20:21:07.088885Z", - "shell.execute_reply": "2024-08-28T20:21:07.088338Z" + "iopub.execute_input": "2024-08-30T05:16:19.083185Z", + "iopub.status.busy": "2024-08-30T05:16:19.082985Z", + "iopub.status.idle": "2024-08-30T05:16:19.195185Z", + "shell.execute_reply": "2024-08-30T05:16:19.194450Z" } }, "outputs": [ @@ -1789,10 +1802,10 @@ "execution_count": 22, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:21:07.091308Z", - "iopub.status.busy": "2024-08-28T20:21:07.091114Z", - "iopub.status.idle": "2024-08-28T20:21:35.368666Z", - "shell.execute_reply": "2024-08-28T20:21:35.368146Z" + "iopub.execute_input": "2024-08-30T05:16:19.198244Z", + "iopub.status.busy": "2024-08-30T05:16:19.198023Z", + "iopub.status.idle": "2024-08-30T05:16:47.596499Z", + "shell.execute_reply": "2024-08-30T05:16:47.595786Z" } }, "outputs": [ @@ -1807,7 +1820,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -1825,13 +1838,7 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ + ".... \r\n", "... qmmm \r\n", "MST ERR Job file = 'qmmm.jobs', cache size = 8\r\n", "MST ERR Initialize jobs from qmmm.jobs\r\n", @@ -1844,14 +1851,14 @@ "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 ... 2024-8-28 20:21:7 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n", - "T00 ERR ... 2024-8-28 20:21:7 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-28 20:21:7 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-28 20:21:7 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:21:7 Evaluating interaction between qmregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:16:19 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n", + "T00 ERR ... 2024-8-30 5:16:19 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-30 5:16:19 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-30 5:16:19 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:16:19 Evaluating interaction between qmregion 0 and staticregion 1\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:21:7 Using 4 threads\r\n", - "T00 ERR ... 2024-8-28 20:21:7 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:16:19 Using 4 threads\r\n", + "T00 ERR ... 2024-8-30 5:16:19 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", @@ -1862,12 +1869,12 @@ "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 ... 2024-8-28 20:21:7 Loaded DFT Basis Set 3-21G with 57 functions\r\n", - "T00 ERR ... 2024-8-28 20:21:7 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", - "T00 ERR ... 2024-8-28 20:21:7 Total number of electrons: 44\r\n", - "T00 ERR ... 2024-8-28 20:21:7 Smallest value of AOOverlap matrix is 0.00446806\r\n", - "T00 ERR ... 2024-8-28 20:21:7 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:21:7 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:16:19 Loaded DFT Basis Set 3-21G with 57 functions\r\n", + "T00 ERR ... 2024-8-30 5:16:19 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", + "T00 ERR ... 2024-8-30 5:16:19 Total number of electrons: 44\r\n", + "T00 ERR ... 2024-8-30 5:16:19 Smallest value of AOOverlap matrix is 0.00446806\r\n", + "T00 ERR ... 2024-8-30 5:16:19 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:16:19 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", @@ -1884,10 +1891,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:7 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:21:7 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:21:7 Nuclear Repulsion Energy is 206.268375\r\n", - "T00 ERR ... 2024-8-28 20:21:7 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-8-30 5:16:20 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:16:20 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:16:20 Nuclear Repulsion Energy is 206.268375\r\n", + "T00 ERR ... 2024-8-30 5:16:20 Using hybrid functional with alpha=0.25" ] }, { @@ -1895,9 +1902,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:7 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-28 20:21:7 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:21:7 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:16:20 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-30 5:16:20 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:16:20 Calculating atom density for C" ] }, { @@ -1905,7 +1912,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:9 Calculating atom density for S" + "T00 ERR ... 2024-8-30 5:16:21 Calculating atom density for S" ] }, { @@ -1913,7 +1920,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:10 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:16:22 Calculating atom density for H" ] }, { @@ -1921,10 +1928,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:10 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-30 5:16:22 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:10 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:16:22 Iteration 1 of 100" ] }, { @@ -1932,11 +1939,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:10 Total Energy -550.081600252\r\n", - "T00 ERR ... 2024-8-28 20:21:10 DIIs error 0.200026975238\r\n", - "T00 ERR ... 2024-8-28 20:21:10 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:16:22 Total Energy -550.081600252\r\n", + "T00 ERR ... 2024-8-30 5:16:22 DIIs error 0.200026975238\r\n", + "T00 ERR ... 2024-8-30 5:16:22 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:10 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:16:22 Iteration 2 of 100" ] }, { @@ -1944,11 +1951,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:10 Total Energy -550.145805792\r\n", - "T00 ERR ... 2024-8-28 20:21:10 DIIs error 0.125909450063\r\n", - "T00 ERR ... 2024-8-28 20:21:10 Delta Etot -0.0642055404953\r\n", + "T00 ERR ... 2024-8-30 5:16:22 Total Energy -550.145805792\r\n", + "T00 ERR ... 2024-8-30 5:16:22 DIIs error 0.125909450063\r\n", + "T00 ERR ... 2024-8-30 5:16:22 Delta Etot -0.0642055404942\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:10 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:16:22 Iteration 3 of 100" ] }, { @@ -1956,11 +1963,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:10 Total Energy -550.17882103\r\n", - "T00 ERR ... 2024-8-28 20:21:10 DIIs error 0.0831559035579\r\n", - "T00 ERR ... 2024-8-28 20:21:10 Delta Etot -0.0330152382001\r\n", + "T00 ERR ... 2024-8-30 5:16:23 Total Energy -550.17882103\r\n", + "T00 ERR ... 2024-8-30 5:16:23 DIIs error 0.0831559035579\r\n", + "T00 ERR ... 2024-8-30 5:16:23 Delta Etot -0.0330152382007\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:10 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:16:23 Iteration 4 of 100" ] }, { @@ -1968,11 +1975,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:11 Total Energy -550.244109338\r\n", - "T00 ERR ... 2024-8-28 20:21:11 DIIs error 0.0176318536782\r\n", - "T00 ERR ... 2024-8-28 20:21:11 Delta Etot -0.0652883080855\r\n", + "T00 ERR ... 2024-8-30 5:16:23 Total Energy -550.244109338\r\n", + "T00 ERR ... 2024-8-30 5:16:23 DIIs error 0.0176318536782\r\n", + "T00 ERR ... 2024-8-30 5:16:23 Delta Etot -0.0652883080841\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:11 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:16:23 Iteration 5 of 100" ] }, { @@ -1980,11 +1987,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:11 Total Energy -550.244947894\r\n", - "T00 ERR ... 2024-8-28 20:21:11 DIIs error 0.014988914191\r\n", - "T00 ERR ... 2024-8-28 20:21:11 Delta Etot -0.000838555585574\r\n", + "T00 ERR ... 2024-8-30 5:16:23 Total Energy -550.244947894\r\n", + "T00 ERR ... 2024-8-30 5:16:23 DIIs error 0.014988914191\r\n", + "T00 ERR ... 2024-8-30 5:16:23 Delta Etot -0.000838555588302\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:11 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:16:23 Iteration 6 of 100" ] }, { @@ -1992,11 +1999,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:11 Total Energy -550.247082976\r\n", - "T00 ERR ... 2024-8-28 20:21:11 DIIs error 0.00309252747749\r\n", - "T00 ERR ... 2024-8-28 20:21:11 Delta Etot -0.00213508168281\r\n", + "T00 ERR ... 2024-8-30 5:16:23 Total Energy -550.247082976\r\n", + "T00 ERR ... 2024-8-30 5:16:23 DIIs error 0.00309252747763\r\n", + "T00 ERR ... 2024-8-30 5:16:23 Delta Etot -0.00213508168281\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:11 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:16:23 Iteration 7 of 100" ] }, { @@ -2004,11 +2011,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:11 Total Energy -550.246906584\r\n", - "T00 ERR ... 2024-8-28 20:21:11 DIIs error 0.00444659224067\r\n", - "T00 ERR ... 2024-8-28 20:21:11 Delta Etot 0.000176391446985\r\n", + "T00 ERR ... 2024-8-30 5:16:23 Total Energy -550.246906584\r\n", + "T00 ERR ... 2024-8-30 5:16:23 DIIs error 0.00444659224075\r\n", + "T00 ERR ... 2024-8-30 5:16:23 Delta Etot 0.000176391448576\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:11 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:16:23 Iteration 8 of 100" ] }, { @@ -2016,11 +2023,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:11 Total Energy -550.247215354\r\n", - "T00 ERR ... 2024-8-28 20:21:11 DIIs error 0.000901969580208\r\n", - "T00 ERR ... 2024-8-28 20:21:11 Delta Etot -0.000308769824187\r\n", + "T00 ERR ... 2024-8-30 5:16:23 Total Energy -550.247215354\r\n", + "T00 ERR ... 2024-8-30 5:16:23 DIIs error 0.000901969581108\r\n", + "T00 ERR ... 2024-8-30 5:16:23 Delta Etot -0.000308769826802\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:11 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:16:23 Iteration 9 of 100" ] }, { @@ -2028,11 +2035,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:11 Total Energy -550.247224135\r\n", - "T00 ERR ... 2024-8-28 20:21:11 DIIs error 1.66359412062e-05\r\n", - "T00 ERR ... 2024-8-28 20:21:11 Delta Etot -8.78082744293e-06\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Total Energy -550.247224135\r\n", + "T00 ERR ... 2024-8-30 5:16:24 DIIs error 1.66359411721e-05\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Delta Etot -8.78082380495e-06\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:11 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:16:24 Iteration 10 of 100" ] }, { @@ -2040,11 +2047,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Total Energy -550.247224137\r\n", - "T00 ERR ... 2024-8-28 20:21:12 DIIs error 7.44816655506e-06\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Delta Etot -2.13947259908e-09\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Total Energy -550.247224137\r\n", + "T00 ERR ... 2024-8-30 5:16:24 DIIs error 7.44816652135e-06\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Delta Etot -2.14015472011e-09\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:12 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:16:24 Iteration 11 of 100" ] }, { @@ -2052,11 +2059,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Total Energy -550.247224137\r\n", - "T00 ERR ... 2024-8-28 20:21:12 DIIs error 4.09973587008e-06\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Delta Etot -3.83806764148e-10\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Total Energy -550.247224137\r\n", + "T00 ERR ... 2024-8-30 5:16:24 DIIs error 4.09973587594e-06\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Delta Etot -3.84602572012e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:12 Iteration 12 of 100" + "T00 ERR ... 2024-8-30 5:16:24 Iteration 12 of 100" ] }, { @@ -2064,11 +2071,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Total Energy -550.247224138\r\n", - "T00 ERR ... 2024-8-28 20:21:12 DIIs error 3.5798384803e-07\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Delta Etot -1.76100911631e-10\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Total Energy -550.247224138\r\n", + "T00 ERR ... 2024-8-30 5:16:24 DIIs error 3.57983846056e-07\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Delta Etot -1.75759851118e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:12 Iteration 13 of 100" + "T00 ERR ... 2024-8-30 5:16:24 Iteration 13 of 100" ] }, { @@ -2076,11 +2083,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Total Energy -550.247224138\r\n", - "T00 ERR ... 2024-8-28 20:21:12 DIIs error 3.53011646235e-07\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Delta Etot -3.06954461848e-12\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Total Energy -550.247224138\r\n", + "T00 ERR ... 2024-8-30 5:16:24 DIIs error 3.53011648449e-07\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Delta Etot -3.52429196937e-12\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:12 Iteration 14 of 100" + "T00 ERR ... 2024-8-30 5:16:24 Iteration 14 of 100" ] }, { @@ -2088,13 +2095,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Total Energy -550.247224138\r\n", - "T00 ERR ... 2024-8-28 20:21:12 DIIs error 1.91539339494e-08\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Delta Etot 6.8212102633e-13\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Total Energy has converged to 6.82121026e-13[Ha] after 14 iterations. DIIS error is converged up to 1.91539339e-08\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Final Single Point Energy -550.247224138 Ha\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Final Local Exc contribution -36.7123112404 Ha\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Final Non Local Ex contribution -11.544596585 Ha\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Total Energy -550.247224138\r\n", + "T00 ERR ... 2024-8-30 5:16:24 DIIs error 1.915393501e-08\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Delta Etot -4.54747350886e-13\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Total Energy has converged to -4.54747351e-13[Ha] after 14 iterations. DIIS error is converged up to 1.9153935e-08\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Final Single Point Energy -550.247224138 Ha\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Final Local Exc contribution -36.7123112404 Ha\r\n", + "T00 ERR ... 2024-8-30 5:16:24 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", @@ -2154,17 +2161,17 @@ "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 ... 2024-8-28 20:21:12 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=-0.198030594211\r\n", "\t\t dy=0.0453257610922\r\n", "\t\t dz=-0.0833289023722\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-28 20:21:12 DFT calculation took 4.919761798 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:21:12 RPA level range [0:56]\r\n", - "T00 ERR ... 2024-8-28 20:21:12 GW level range [0:56]\r\n", - "T00 ERR ... 2024-8-28 20:21:12 BSE level range occ[0:21] virt[22:56]\r\n", + "T00 ERR ... 2024-8-30 5:16:24 DFT calculation took 5.032061341 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:16:24 RPA level range [0:56]\r\n", + "T00 ERR ... 2024-8-30 5:16:24 GW level range [0:56]\r\n", + "T00 ERR ... 2024-8-30 5:16:24 BSE level range occ[0:21] virt[22:56]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-28 20:21:12 BSE Hamiltonian has size 1540x1540\r\n", + "T00 ERR ... 2024-8-30 5:16:24 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", @@ -2179,9 +2186,9 @@ "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 ... 2024-8-28 20:21:12 Using 4 threads\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-28 20:21:12 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-30 5:16:24 Using 4 threads\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:16:24 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", @@ -2191,7 +2198,12 @@ "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 ... 2024-8-28 20:21:12 DFT data was created by xtp" + "T00 ERR ... 2024-8-30 5:16:24 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Filled DFT Basis of size 57\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Filled Auxbasis of size 310\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Calculating Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -2199,11 +2211,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Filled DFT Basis of size 57\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Filled Auxbasis of size 310\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Calculating Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-8-30 5:16:25 Calculated Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -2211,7 +2219,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Calculated Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-8-30 5:16:25 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -2219,7 +2227,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-30 5:16:25 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-30 5:16:25 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-30 5:16:25 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-30 5:16:25 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -2227,19 +2238,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:13 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-28 20:21:13 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-28 20:21:13 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-28 20:21:13 Scissor shifting DFT energies by: 0 Hrt" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:21:14 Not converged PQP states are:0\r\n", - "T00 ERR ... 2024-8-28 20:21:14 Increase the grid search interval\r\n", + "T00 ERR ... 2024-8-30 5:16:26 Not converged PQP states are:0\r\n", + "T00 ERR ... 2024-8-30 5:16:26 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", @@ -2298,9 +2298,16 @@ "T00 ERR ... Level = 53 DFT = +1.4354 VXC = -0.3729 S-X = -0.1223 S-C = -0.2214 GWA = +1.4646\r\n", "T00 ERR ... Level = 54 DFT = +1.6255 VXC = -0.3926 S-X = -0.1272 S-C = -0.0030 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 ... 2024-8-28 20:21:14 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-28 20:21:14 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... Level = 56 DFT = +1.9754 VXC = -0.3803 S-X = -0.1060 S-C = -0.0467 GWA = +2.2030" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:16:26 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-30 5:16:26 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", @@ -2359,8 +2366,8 @@ "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 ... 2024-8-28 20:21:14 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:21:14 GW calculation took 1.186310013 seconds." + "T00 ERR ... 2024-8-30 5:16:26 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:16:26 GW calculation took 1.125880147 seconds." ] }, { @@ -2368,12 +2375,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:14 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:21:14 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2024-8-28 20:21:14 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:21:14 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:21:14 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2024-8-28 20:21:14 iter\tSearch Space\tNorm" + "T00 ERR ... 2024-8-30 5:16:26 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:16:26 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2024-8-30 5:16:26 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:16:26 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:16:26 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2024-8-30 5:16:26 iter\tSearch Space\tNorm" ] }, { @@ -2381,7 +2388,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:14 0 200 \t 7.58e-02 \t 0.00% converged" + "T00 ERR ... 2024-8-30 5:16:26 0 200 \t 7.58e-02 \t 0.00% converged" ] }, { @@ -2389,7 +2396,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:14 1 310 \t 1.05e-02 \t 0.00% converged" + "T00 ERR ... 2024-8-30 5:16:27 1 310 \t 1.05e-02 \t 0.00% converged" ] }, { @@ -2397,7 +2404,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:15 2 420 \t 7.07e-04 \t 47.00% converged" + "T00 ERR ... 2024-8-30 5:16:27 2 420 \t 7.07e-04 \t 47.00% converged" ] }, { @@ -2405,12 +2412,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:17 3 479 \t 5.76e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:21:17 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:21:17-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:21:17- Davidson ran for 3.076348912secs.\r\n", - "T00 ERR ... 2024-8-28 20:21:17-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:21:17 Solved BSE for triplets " + "T00 ERR ... 2024-8-30 5:16:29 3 479 \t 5.76e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:16:29 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:16:29-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:16:29- Davidson ran for 3.061254775secs.\r\n", + "T00 ERR ... 2024-8-30 5:16:29-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:16:29 Solved BSE for triplets " ] }, { @@ -2422,10 +2429,10 @@ "T00 ERR ... T = 1 Omega = +3.800521430792 eV lamdba = +326.27 nm = +12.4571 = -8.6566\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 94.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 2 Omega = +4.694966966170 eV lamdba = +264.11 nm = +12.1025 = -7.4075\r\n", + "T00 ERR ... T = 2 Omega = +4.694966966171 eV lamdba = +264.11 nm = +12.1025 = -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 = +14.0290 = -7.9549\r\n", + "T00 ERR ... T = 3 Omega = +6.074096141470 eV lamdba = +204.15 nm = +14.0290 = -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 = +14.1721 = -7.5209\r\n", @@ -2440,16 +2447,16 @@ "T00 ERR ... T = 7 Omega = +7.692529905131 eV lamdba = +161.20 nm = +14.5810 = -6.8884\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +8.360415744465 eV lamdba = +148.32 nm = +14.8864 = -6.5260\r\n", + "T00 ERR ... T = 8 Omega = +8.360415744466 eV lamdba = +148.32 nm = +14.8864 = -6.5260\r\n", "T00 ERR ... HOMO-0 -> LUMO+3 : 66.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 9 Omega = +8.709150954950 eV lamdba = +142.38 nm = +15.7033 = -6.9942\r\n", + "T00 ERR ... T = 9 Omega = +8.709150954951 eV lamdba = +142.38 nm = +15.7033 = -6.9942\r\n", "T00 ERR ... HOMO-5 -> LUMO+0 : 89.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 10 Omega = +8.808130418322 eV lamdba = +140.78 nm = +15.2710 = -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 = +15.7347 = -6.8729\r\n", + "T00 ERR ... T = 11 Omega = +8.861820701811 eV lamdba = +139.93 nm = +15.7347 = -6.8729\r\n", "T00 ERR ... HOMO-1 -> LUMO+4 : 81.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 12 Omega = +8.931777080494 eV lamdba = +138.83 nm = +16.9653 = -8.0335\r\n", @@ -2499,7 +2506,7 @@ "T00 ERR ... T = 28 Omega = +11.466213322394 eV lamdba = +108.14 nm = +18.8876 = -7.4213\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 57.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 29 Omega = +11.658865574140 eV lamdba = +106.36 nm = +20.0757 = -8.4168\r\n", + "T00 ERR ... T = 29 Omega = +11.658865574139 eV lamdba = +106.36 nm = +20.0757 = -8.4168\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 30 Omega = +11.691983352295 eV lamdba = +106.06 nm = +18.9088 = -7.2168\r\n", "T00 ERR ... \r\n", @@ -2518,15 +2525,15 @@ "T00 ERR ... T = 36 Omega = +12.569565764215 eV lamdba = +98.65 nm = +19.4324 = -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 = +19.4992 = -6.8341\r\n", + "T00 ERR ... T = 37 Omega = +12.665145910553 eV lamdba = +97.91 nm = +19.4992 = -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 = +20.3321 = -7.5762\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 39 Omega = +13.039484787729 eV lamdba = +95.10 nm = +19.6598 = -6.6203\r\n", + "T00 ERR ... T = 39 Omega = +13.039484787731 eV lamdba = +95.10 nm = +19.6598 = -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 = +19.2979 = -6.1950\r\n", + "T00 ERR ... T = 40 Omega = +13.102947112630 eV lamdba = +94.64 nm = +19.2979 = -6.1950\r\n", "T00 ERR ... HOMO-5 -> LUMO+3 : 52.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 41 Omega = +13.193096834035 eV lamdba = +93.99 nm = +20.5828 = -7.3897\r\n", @@ -2538,13 +2545,13 @@ "T00 ERR ... T = 43 Omega = +13.496670493638 eV lamdba = +91.87 nm = +19.4551 = -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 = +19.5368 = -5.9516\r\n", + "T00 ERR ... T = 44 Omega = +13.585237418378 eV lamdba = +91.28 nm = +19.5368 = -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 = +20.6014 = -6.8551\r\n", "T00 ERR ... HOMO-3 -> LUMO+4 : 57.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 46 Omega = +14.031498383430 eV lamdba = +88.37 nm = +20.7774 = -6.7459\r\n", + "T00 ERR ... T = 46 Omega = +14.031498383431 eV lamdba = +88.37 nm = +20.7774 = -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 = +20.4159 = -6.3421\r\n", @@ -2560,13 +2567,13 @@ "T00 ERR ... T = 51 Omega = +14.626321544761 eV lamdba = +84.78 nm = +20.3931 = -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 = +20.5914 = -5.8585\r\n", + "T00 ERR ... T = 52 Omega = +14.732968968494 eV lamdba = +84.16 nm = +20.5914 = -5.8585\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 53 Omega = +14.750761346687 eV lamdba = +84.06 nm = +20.7041 = -5.9533\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 54 Omega = +14.797809421462 eV lamdba = +83.80 nm = +21.2423 = -6.4445\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 55 Omega = +14.977989879892 eV lamdba = +82.79 nm = +21.3991 = -6.4211\r\n", + "T00 ERR ... T = 55 Omega = +14.977989879891 eV lamdba = +82.79 nm = +21.3991 = -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 = +21.7466 = -6.7131\r\n", @@ -2574,7 +2581,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 57 Omega = +15.218372685490 eV lamdba = +81.48 nm = +21.1969 = -5.9785\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 58 Omega = +15.285725753537 eV lamdba = +81.12 nm = +21.4282 = -6.1425\r\n", + "T00 ERR ... T = 58 Omega = +15.285725753536 eV lamdba = +81.12 nm = +21.4282 = -6.1425\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 62.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 59 Omega = +15.501427404868 eV lamdba = +79.99 nm = +22.1254 = -6.6240\r\n", @@ -2583,16 +2590,16 @@ "T00 ERR ... T = 60 Omega = +15.528998248808 eV lamdba = +79.85 nm = +21.1314 = -5.6024\r\n", "T00 ERR ... HOMO-5 -> LUMO+6 : 72.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 61 Omega = +15.663952593306 eV lamdba = +79.16 nm = +21.7980 = -6.1341\r\n", + "T00 ERR ... T = 61 Omega = +15.663952593307 eV lamdba = +79.16 nm = +21.7980 = -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 = +21.7923 = -6.0493\r\n", + "T00 ERR ... T = 62 Omega = +15.742997432178 eV lamdba = +78.77 nm = +21.7923 = -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 = +21.8317 = -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 = +22.8397 = -6.9447\r\n", + "T00 ERR ... T = 64 Omega = +15.895014330043 eV lamdba = +78.01 nm = +22.8397 = -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 = +22.6676 = -6.6984\r\n", @@ -2601,40 +2608,40 @@ "T00 ERR ... T = 66 Omega = +16.213130126459 eV lamdba = +76.48 nm = +22.9353 = -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 = +22.5044 = -6.1610\r\n", + "T00 ERR ... T = 67 Omega = +16.343398782913 eV lamdba = +75.87 nm = +22.5044 = -6.1610\r\n", "T00 ERR ... HOMO-6 -> LUMO+7 : 63.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 68 Omega = +16.371486940924 eV lamdba = +75.74 nm = +23.0796 = -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 = +22.1840 = -5.5961\r\n", + "T00 ERR ... T = 69 Omega = +16.587978914075 eV lamdba = +74.75 nm = +22.1840 = -5.5961\r\n", "T00 ERR ... HOMO-6 -> LUMO+6 : 63.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 70 Omega = +16.608064052573 eV lamdba = +74.66 nm = +24.1053 = -7.4973\r\n", + "T00 ERR ... T = 70 Omega = +16.608064052575 eV lamdba = +74.66 nm = +24.1053 = -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 = +23.1231 = -6.4988\r\n", "T00 ERR ... HOMO-8 -> LUMO+1 : 87.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 72 Omega = +17.063848558634 eV lamdba = +72.67 nm = +24.0548 = -6.9910\r\n", + "T00 ERR ... T = 72 Omega = +17.063848558635 eV lamdba = +72.67 nm = +24.0548 = -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 = +23.6659 = -6.5839\r\n", + "T00 ERR ... T = 73 Omega = +17.081968649525 eV lamdba = +72.59 nm = +23.6659 = -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 = +23.6413 = -6.5010\r\n", + "T00 ERR ... T = 74 Omega = +17.140387510645 eV lamdba = +72.34 nm = +23.6413 = -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 = +22.7316 = -5.4827\r\n", "T00 ERR ... HOMO-7 -> LUMO+3 : 66.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 76 Omega = +17.360232716292 eV lamdba = +71.43 nm = +24.3859 = -7.0256\r\n", + "T00 ERR ... T = 76 Omega = +17.360232716293 eV lamdba = +71.43 nm = +24.3859 = -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 = +24.0911 = -6.6924\r\n", + "T00 ERR ... T = 77 Omega = +17.398769255095 eV lamdba = +71.27 nm = +24.0911 = -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 = +24.6677 = -7.0486\r\n", + "T00 ERR ... T = 78 Omega = +17.619100759617 eV lamdba = +70.38 nm = +24.6677 = -7.0486\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 79 Omega = +17.784924527356 eV lamdba = +69.72 nm = +24.5688 = -6.7839\r\n", "T00 ERR ... \r\n", @@ -2653,13 +2660,13 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 85 Omega = +18.406707434042 eV lamdba = +67.37 nm = +25.1709 = -6.7642\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 86 Omega = +18.445772781099 eV lamdba = +67.22 nm = +25.0497 = -6.6039\r\n", + "T00 ERR ... T = 86 Omega = +18.445772781100 eV lamdba = +67.22 nm = +25.0497 = -6.6039\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 87 Omega = +18.562555148603 eV lamdba = +66.80 nm = +26.6807 = -8.1182\r\n", + "T00 ERR ... T = 87 Omega = +18.562555148604 eV lamdba = +66.80 nm = +26.6807 = -8.1182\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 88 Omega = +18.575007133568 eV lamdba = +66.76 nm = +24.8250 = -6.2500\r\n", + "T00 ERR ... T = 88 Omega = +18.575007133569 eV lamdba = +66.76 nm = +24.8250 = -6.2500\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 89 Omega = +18.646947170119 eV lamdba = +66.50 nm = +25.4932 = -6.8463\r\n", + "T00 ERR ... T = 89 Omega = +18.646947170118 eV lamdba = +66.50 nm = +25.4932 = -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 = +25.0036 = -6.0154\r\n", @@ -2668,41 +2675,33 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 92 Omega = +19.012109497130 eV lamdba = +65.22 nm = +25.7439 = -6.7318\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 93 Omega = +19.214954330979 eV lamdba = +64.53 nm = +25.8376 = -6.6226\r\n", + "T00 ERR ... T = 93 Omega = +19.214954330978 eV lamdba = +64.53 nm = +25.8376 = -6.6226\r\n", "T00 ERR ... HOMO-5 -> LUMO+9 : 71.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 94 Omega = +19.358225650150 eV lamdba = +64.06 nm = +25.4621 = -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 = +26.2338 = -6.7169\r\n", + "T00 ERR ... T = 95 Omega = +19.516935149283 eV lamdba = +63.53 nm = +26.2338 = -6.7169\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 96 Omega = +19.559910452613 eV lamdba = +63.39 nm = +26.2950 = -6.7351\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 97 Omega = +19.772263980151 eV lamdba = +62.71 nm = +25.6089 = -5.8366\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 98 Omega = +19.848681272948 eV lamdba = +62.47 nm = +26.8918 = -7.0431\r\n", + "T00 ERR ... T = 98 Omega = +19.848681272949 eV lamdba = +62.47 nm = +26.8918 = -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 = +26.1548 = -6.2940\r\n", "T00 ERR ... HOMO-0 -> LUMO+12 : 95.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 100 Omega = +20.010629463152 eV lamdba = +61.97 nm = +26.9445 = -6.9339\r\n", + "T00 ERR ... T = 100 Omega = +20.010629463153 eV lamdba = +61.97 nm = +26.9445 = -6.9339\r\n", "T00 ERR ... HOMO-1 -> LUMO+13 : 87.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:17 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:21:17 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2024-8-28 20:21:17 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:21:17 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:21:17 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2024-8-28 20:21:17 iter\tSearch Space\tNorm" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:21:17 0 200 \t 2.30e-01 \t 0.00% converged" + "T00 ERR ... 2024-8-30 5:16:29 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:16:29 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2024-8-30 5:16:29 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:16:29 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:16:29 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2024-8-30 5:16:29 iter\tSearch Space\tNorm" ] }, { @@ -2710,7 +2709,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:18 1 310 \t 1.39e-02 \t 0.00% converged" + "T00 ERR ... 2024-8-30 5:16:29 0 200 \t 2.30e-01 \t 0.00% converged" ] }, { @@ -2718,7 +2717,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:19 2 420 \t 8.64e-04 \t 48.00% converged" + "T00 ERR ... 2024-8-30 5:16:30 1 310 \t 1.39e-02 \t 0.00% converged" ] }, { @@ -2726,11 +2725,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:20 3 478 \t 6.21e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:21:20 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:21:20-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:21:20- Davidson ran for 3.397340053secs.\r\n", - "T00 ERR ... 2024-8-28 20:21:20-----------------------------------" + "T00 ERR ... 2024-8-30 5:16:31 2 420 \t 8.64e-04 \t 48.00% converged" ] }, { @@ -2738,7 +2733,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:20 Solved BSE for singlets " + "T00 ERR ... 2024-8-30 5:16:32 3 478 \t 6.21e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:16:32 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:16:32-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:16:32- Davidson ran for 3.406256161secs.\r\n", + "T00 ERR ... 2024-8-30 5:16:32-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:16:32 Solved BSE for singlets " ] }, { @@ -2751,7 +2751,7 @@ "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 = +6.449245086198 eV lamdba = +192.27 nm = +12.6394 = +1.1567 = -7.3469\r\n", + "T00 ERR ... S = 2 Omega = +6.449245086199 eV lamdba = +192.27 nm = +12.6394 = +1.1567 = -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", @@ -2760,15 +2760,15 @@ "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 = +14.0648 = +0.3745 = -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 = +14.6129 = +0.5051 = -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 = +8.358955903602 eV lamdba = +148.34 nm = +14.5446 = +1.0457 = -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 ... S = 6 Omega = +8.358955903603 eV lamdba = +148.34 nm = +14.5446 = +1.0457 = -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 = +14.5648 = +0.8880 = -6.8871\r\n", @@ -2780,30 +2780,30 @@ "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 = +15.3334 = +0.1936 = -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 ... 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 = +14.8998 = +0.1243 = -5.7190\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0445 dy = +0.0442 dz = -0.0824 |d|^2 = +0.0107 f = +0.0024\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0445 dy = -0.0442 dz = +0.0824 |d|^2 = +0.0107 f = +0.0024\r\n", "T00 ERR ... HOMO-1 -> LUMO+3 : 95.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 11 Omega = +9.598787335889 eV lamdba = +129.18 nm = +16.1572 = +0.2711 = -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 ... HOMO-3 -> LUMO+0 : 91.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 12 Omega = +9.705710728654 eV lamdba = +127.76 nm = +16.2787 = +0.3844 = -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 ... S = 12 Omega = +9.705710728655 eV lamdba = +127.76 nm = +16.2787 = +0.3844 = -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 ... HOMO-4 -> LUMO+0 : 84.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 13 Omega = +9.706714569636 eV lamdba = +127.75 nm = +15.7705 = +0.5410 = -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 = +16.4341 = +1.1594 = -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 = +10.345171461640 eV lamdba = +119.86 nm = +16.9298 = +0.3284 = -6.9130\r\n", + "T00 ERR ... S = 15 Omega = +10.345171461641 eV lamdba = +119.86 nm = +16.9298 = +0.3284 = -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 ... HOMO-6 -> LUMO+0 : 75.9%\r\n", "T00 ERR ... \r\n", @@ -2812,7 +2812,7 @@ "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 = +16.6662 = +0.1361 = -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 = +16.3750 = +0.0439 = -5.4577\r\n", @@ -2824,15 +2824,15 @@ "T00 ERR ... HOMO-2 -> LUMO+1 : 86.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 20 Omega = +11.155437435171 eV lamdba = +111.16 nm = +16.8796 = +0.1941 = -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 ... 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", "T00 ERR ... S = 21 Omega = +11.354888643565 eV lamdba = +109.20 nm = +18.0610 = +0.4008 = -7.1069\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0002 dy = +0.0015 dz = +0.0008 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-3 -> LUMO+2 : 76.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 22 Omega = +11.437094056818 eV lamdba = +108.42 nm = +17.2404 = +0.3927 = -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 ... S = 22 Omega = +11.437094056819 eV lamdba = +108.42 nm = +17.2404 = +0.3927 = -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 ... HOMO-0 -> LUMO+7 : 75.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 23 Omega = +11.638173234495 eV lamdba = +106.55 nm = +17.8946 = +0.3355 = -6.5919\r\n", @@ -2840,15 +2840,15 @@ "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 = +17.2225 = +0.2548 = -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 = +18.1891 = +0.4068 = -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 = +17.5211 = +0.2257 = -5.7513\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0826 dy = +0.0710 dz = -0.1572 |d|^2 = +0.0366 f = +0.0107\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0826 dy = -0.0710 dz = +0.1572 |d|^2 = +0.0366 f = +0.0107\r\n", "T00 ERR ... HOMO-1 -> LUMO+7 : 86.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 27 Omega = +12.032056653076 eV lamdba = +103.06 nm = +18.3251 = +0.8029 = -7.0959\r\n", @@ -2871,10 +2871,10 @@ "T00 ERR ... HOMO-6 -> LUMO+2 : 83.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 32 Omega = +13.031157884288 eV lamdba = +95.16 nm = +19.0116 = +0.5672 = -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 ... 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 = +19.0341 = +0.2796 = -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 ... 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 = +13.218258725211 eV lamdba = +93.81 nm = +19.1141 = +0.9014 = -6.7973\r\n", @@ -2885,7 +2885,7 @@ "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 = +19.6582 = +0.3693 = -6.5374\r\n", + "T00 ERR ... S = 36 Omega = +13.490151810183 eV lamdba = +91.92 nm = +19.6582 = +0.3693 = -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", @@ -2898,26 +2898,26 @@ "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 = +19.8132 = +0.4023 = -6.5191\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1061 dy = -0.0964 dz = +0.1916 |d|^2 = +0.0573 f = +0.0192\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1061 dy = +0.0964 dz = -0.1916 |d|^2 = +0.0573 f = +0.0192\r\n", "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 = +19.2527 = +0.3399 = -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 ... \r\n", - "T00 ERR ... S = 41 Omega = +13.838303499684 eV lamdba = +89.61 nm = +19.8423 = +0.2382 = -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 ... S = 41 Omega = +13.838303499686 eV lamdba = +89.61 nm = +19.8423 = +0.2382 = -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 = +20.0059 = +0.5217 = -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 ... 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 = +20.1729 = +0.7097 = -6.6528\r\n", + "T00 ERR ... S = 43 Omega = +14.229723389709 eV lamdba = +87.14 nm = +20.1729 = +0.7097 = -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 ... HOMO-4 -> LUMO+4 : 81.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 44 Omega = +14.400741691281 eV lamdba = +86.11 nm = +20.3325 = +0.9191 = -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 = +20.3325 = +0.9191 = -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 = +19.8760 = +0.2609 = -5.5396\r\n", @@ -2925,27 +2925,27 @@ "T00 ERR ... HOMO-2 -> LUMO+6 : 76.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 46 Omega = +14.644745879643 eV lamdba = +84.67 nm = +20.8299 = +0.3044 = -6.4895\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0010 dy = -0.0008 dz = +0.0000 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0010 dy = +0.0008 dz = -0.0000 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-9 -> LUMO+0 : 91.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 47 Omega = +14.764532294447 eV lamdba = +83.99 nm = +20.7550 = +0.5193 = -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 = +14.775361319290 eV lamdba = +83.92 nm = +20.1449 = +0.3160 = -5.6856\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5553 dy = -0.1314 dz = +0.2306 |d|^2 = +0.3788 f = +0.1371\r\n", + "T00 ERR ... S = 48 Omega = +14.775361319291 eV lamdba = +83.92 nm = +20.1449 = +0.3160 = -5.6856\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5553 dy = +0.1314 dz = -0.2306 |d|^2 = +0.3788 f = +0.1371\r\n", "T00 ERR ... HOMO-2 -> LUMO+7 : 88.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 49 Omega = +14.806593903102 eV lamdba = +83.75 nm = +20.3404 = +0.1638 = -5.6977\r\n", - "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 ... 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 = +21.0548 = +0.4280 = -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 ... 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 = +15.192869086358 eV lamdba = +81.62 nm = +20.7684 = +0.4073 = -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 ... S = 51 Omega = +15.192869086357 eV lamdba = +81.62 nm = +20.7684 = +0.4073 = -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 = +15.241705283515 eV lamdba = +81.36 nm = +20.8551 = +0.4309 = -6.0443\r\n", @@ -2953,7 +2953,7 @@ "T00 ERR ... HOMO-4 -> LUMO+5 : 94.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 53 Omega = +15.353381070590 eV lamdba = +80.76 nm = +21.3474 = +0.4780 = -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 ... 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 = +21.6996 = +0.2628 = -6.5732\r\n", @@ -2961,88 +2961,88 @@ "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 = +21.4245 = +0.8508 = -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 ... 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 = +21.3143 = +0.1649 = -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 = +21.3143 = +0.1649 = -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 = +21.5448 = +0.4577 = -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 = +21.5459 = +0.6456 = -6.3574\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5748 dy = +0.1298 dz = -0.2398 |d|^2 = +0.4047 f = +0.1570\r\n", + "T00 ERR ... S = 58 Omega = +15.834088721771 eV lamdba = +78.31 nm = +21.5459 = +0.6456 = -6.3574\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5748 dy = -0.1298 dz = +0.2398 |d|^2 = +0.4047 f = +0.1570\r\n", "T00 ERR ... HOMO-4 -> LUMO+6 : 70.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 59 Omega = +15.979461296499 eV lamdba = +77.60 nm = +21.3088 = +0.2473 = -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 ... S = 59 Omega = +15.979461296500 eV lamdba = +77.60 nm = +21.3088 = +0.2473 = -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 ... HOMO-5 -> LUMO+7 : 90.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 60 Omega = +16.182863123889 eV lamdba = +76.62 nm = +22.0596 = +0.7986 = -6.6753\r\n", + "T00 ERR ... S = 60 Omega = +16.182863123890 eV lamdba = +76.62 nm = +22.0596 = +0.7986 = -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 = +16.228828115495 eV lamdba = +76.41 nm = +22.0371 = +0.3747 = -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 ... 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", "T00 ERR ... S = 62 Omega = +16.245587424441 eV lamdba = +76.33 nm = +21.7580 = +0.5016 = -6.0140\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1817 dy = +0.0432 dz = -0.0771 |d|^2 = +0.0408 f = +0.0163\r\n", "T00 ERR ... HOMO-6 -> LUMO+5 : 66.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 63 Omega = +16.278081451858 eV lamdba = +76.18 nm = +22.0075 = +0.5924 = -6.3218\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0045 dy = -0.7977 dz = -0.4232 |d|^2 = +0.8154 f = +0.3252\r\n", + "T00 ERR ... S = 63 Omega = +16.278081451859 eV lamdba = +76.18 nm = +22.0075 = +0.5924 = -6.3218\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0045 dy = +0.7977 dz = +0.4232 |d|^2 = +0.8154 f = +0.3252\r\n", "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 = +22.9054 = +0.4007 = -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 = +16.792823453933 eV lamdba = +73.84 nm = +22.2099 = +0.2556 = -5.6726\r\n", + "T00 ERR ... S = 65 Omega = +16.792823453934 eV lamdba = +73.84 nm = +22.2099 = +0.2556 = -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 ... HOMO-6 -> LUMO+6 : 80.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 66 Omega = +16.955386049351 eV lamdba = +73.13 nm = +22.6553 = +0.3785 = -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 = +22.7832 = +0.5101 = -6.3193\r\n", + "T00 ERR ... S = 67 Omega = +16.973898716272 eV lamdba = +73.05 nm = +22.7832 = +0.5101 = -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 = +23.0521 = +0.4690 = -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 = +23.2221 = +0.9927 = -6.9299\r\n", + "T00 ERR ... S = 69 Omega = +17.284934242965 eV lamdba = +71.74 nm = +23.2221 = +0.9927 = -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 ... HOMO-9 -> LUMO+2 : 72.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 70 Omega = +17.334356736328 eV lamdba = +71.53 nm = +23.6184 = +0.2016 = -6.4856\r\n", + "T00 ERR ... S = 70 Omega = +17.334356736330 eV lamdba = +71.53 nm = +23.6184 = +0.2016 = -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 = +17.450796710150 eV lamdba = +71.06 nm = +22.8597 = +0.2423 = -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 ... S = 71 Omega = +17.450796710149 eV lamdba = +71.06 nm = +22.8597 = +0.2423 = -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 ... HOMO-7 -> LUMO+3 : 76.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 72 Omega = +17.506559564603 eV lamdba = +70.83 nm = +23.4276 = +0.5777 = -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 = +17.658448328797 eV lamdba = +70.22 nm = +23.9655 = +0.4733 = -6.7804\r\n", + "T00 ERR ... S = 73 Omega = +17.658448328798 eV lamdba = +70.22 nm = +23.9655 = +0.4733 = -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 = +23.8664 = +1.1237 = -7.1579\r\n", + "T00 ERR ... S = 74 Omega = +17.832222921437 eV lamdba = +69.54 nm = +23.8664 = +1.1237 = -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 = +23.8688 = +1.1177 = -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 ... \r\n", - "T00 ERR ... S = 76 Omega = +18.126425189454 eV lamdba = +68.41 nm = +24.4263 = +0.5427 = -6.8426\r\n", + "T00 ERR ... S = 76 Omega = +18.126425189455 eV lamdba = +68.41 nm = +24.4263 = +0.5427 = -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", @@ -3050,11 +3050,11 @@ "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 = +18.283982068774 eV lamdba = +67.82 nm = +24.4067 = +0.2314 = -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 ... 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 = +24.1644 = +0.7621 = -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 = +24.0064 = +0.3439 = -5.8493\r\n", @@ -3062,21 +3062,21 @@ "T00 ERR ... HOMO-9 -> LUMO+3 : 76.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 81 Omega = +18.554177290449 eV lamdba = +66.83 nm = +24.8994 = +0.2396 = -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 ... 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 = +24.3735 = +0.2901 = -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 = +24.3735 = +0.2901 = -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 = +24.8663 = +0.3752 = -6.3247\r\n", + "T00 ERR ... S = 83 Omega = +18.916704390861 eV lamdba = +65.55 nm = +24.8663 = +0.3752 = -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 = +24.7639 = +0.5804 = -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 = +24.5137 = +0.2324 = -5.7097\r\n", + "T00 ERR ... S = 85 Omega = +19.036341604844 eV lamdba = +65.14 nm = +24.5137 = +0.2324 = -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", @@ -3084,23 +3084,23 @@ "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 = +24.9603 = +0.5194 = -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 = +24.9603 = +0.5194 = -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 = +19.387411690275 eV lamdba = +63.96 nm = +25.4776 = +1.0199 = -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 ... S = 88 Omega = +19.387411690276 eV lamdba = +63.96 nm = +25.4776 = +1.0199 = -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 ... HOMO-10 -> LUMO+0 : 94.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 89 Omega = +19.429249581683 eV lamdba = +63.82 nm = +25.0586 = +0.5572 = -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 ... S = 89 Omega = +19.429249581684 eV lamdba = +63.82 nm = +25.0586 = +0.5572 = -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 ... HOMO-7 -> LUMO+6 : 72.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 90 Omega = +19.600799803956 eV lamdba = +63.26 nm = +25.6622 = +0.2669 = -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 = +25.6622 = +0.2669 = -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 = +25.5643 = +0.5672 = -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 = +25.8196 = +0.3256 = -6.1965\r\n", @@ -3114,12 +3114,12 @@ "T00 ERR ... S = 94 Omega = +20.079008421051 eV lamdba = +61.76 nm = +25.9249 = +0.3583 = -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 ... \r\n", - "T00 ERR ... S = 95 Omega = +20.083646573411 eV lamdba = +61.74 nm = +26.4328 = +0.4891 = -6.8382\r\n", + "T00 ERR ... S = 95 Omega = +20.083646573412 eV lamdba = +61.74 nm = +26.4328 = +0.4891 = -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 = +26.1553 = +0.5266 = -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 ... 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 = +26.7498 = +0.3174 = -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", @@ -3132,16 +3132,16 @@ "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 = +26.6946 = +0.6498 = -6.7507\r\n", + "T00 ERR ... S = 100 Omega = +20.593706385430 eV lamdba = +60.21 nm = +26.6946 = +0.6498 = -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 ... HOMO-1 -> LUMO+12 : 69.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:20 BSE calculation took 6.760529027 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:21:20 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-30 5:16:32 BSE calculation took 6.753653371 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:16:32 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 ... 2024-8-28 20:21:20 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:21:20 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-30 5:16:32 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:16:32 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -3166,14 +3166,14 @@ "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 ... 2024-8-28 20:21:20 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n", - "T00 ERR ... 2024-8-28 20:21:20 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-28 20:21:20 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-28 20:21:20 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:21:20 Evaluating interaction between qmregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:16:33 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n", + "T00 ERR ... 2024-8-30 5:16:33 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-30 5:16:33 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-30 5:16:33 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:16:33 Evaluating interaction between qmregion 0 and staticregion 1\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:21:20 Using 4 threads\r\n", - "T00 ERR ... 2024-8-28 20:21:20 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:16:33 Using 4 threads\r\n", + "T00 ERR ... 2024-8-30 5:16:33 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +7.2498 +5.9987 +6.9816\r\n", "T00 ERR ... C +8.3941 +5.2905 +7.2231\r\n", @@ -3184,12 +3184,12 @@ "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 ... 2024-8-28 20:21:20 Loaded DFT Basis Set 3-21G with 57 functions\r\n", - "T00 ERR ... 2024-8-28 20:21:20 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", - "T00 ERR ... 2024-8-28 20:21:20 Total number of electrons: 44\r\n", - "T00 ERR ... 2024-8-28 20:21:20 Smallest value of AOOverlap matrix is 0.00446806469875\r\n", - "T00 ERR ... 2024-8-28 20:21:20 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:21:20 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:16:33 Loaded DFT Basis Set 3-21G with 57 functions\r\n", + "T00 ERR ... 2024-8-30 5:16:33 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", + "T00 ERR ... 2024-8-30 5:16:33 Total number of electrons: 44\r\n", + "T00 ERR ... 2024-8-30 5:16:33 Smallest value of AOOverlap matrix is 0.00446806469875\r\n", + "T00 ERR ... 2024-8-30 5:16:33 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:16:33 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -3206,10 +3206,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:20 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:21:20 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:21:20 Nuclear Repulsion Energy is 206.268375\r\n", - "T00 ERR ... 2024-8-28 20:21:20 2952 External sites\r\n", + "T00 ERR ... 2024-8-30 5:16:33 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:16:33 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:16:33 Nuclear Repulsion Energy is 206.268375\r\n", + "T00 ERR ... 2024-8-30 5:16:33 2952 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +18.3248 +17.5402 +34.3429 -0.1516 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +18.6044 +20.1066 +34.4454 -0.2050 +0.0000 +0.0000 +0.0000\r\n", @@ -3269,9 +3269,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:22 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:21:22 Nuclei-external site interaction energy 0.0020705494\r\n", - "T00 ERR ... 2024-8-28 20:21:22 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-8-30 5:16:34 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:16:34 Nuclei-external site interaction energy 0.0020705494\r\n", + "T00 ERR ... 2024-8-30 5:16:34 Using hybrid functional with alpha=0.25" ] }, { @@ -3279,9 +3279,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:22 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-28 20:21:22 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:21:22 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:16:34 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -3289,7 +3287,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:23 Calculating atom density for S" + "T00 ERR ... 2024-8-30 5:16:34 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:16:34 Calculating atom density for C" ] }, { @@ -3297,7 +3296,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:24 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:16:35 Calculating atom density for S" ] }, { @@ -3305,10 +3304,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:24 STARTING SCF cycle\r\n", - "T00 ERR ... --------------------------------------------------------------------------\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:24 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:16:36 Calculating atom density for H" ] }, { @@ -3316,11 +3312,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:24 Total Energy -550.085568308\r\n", - "T00 ERR ... 2024-8-28 20:21:24 DIIs error 0.199813686901\r\n", - "T00 ERR ... 2024-8-28 20:21:24 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:16:36 STARTING SCF cycle\r\n", + "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:24 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:16:36 Iteration 1 of 100" ] }, { @@ -3328,18 +3323,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:24 Total Energy -550.149966224" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:21:24 DIIs error 0.1259487816\r\n", - "T00 ERR ... 2024-8-28 20:21:24 Delta Etot -0.064397916437\r\n", + "T00 ERR ... 2024-8-30 5:16:36 Total Energy -550.085568308\r\n", + "T00 ERR ... 2024-8-30 5:16:36 DIIs error 0.199813686901\r\n", + "T00 ERR ... 2024-8-30 5:16:36 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:24 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:16:36 Iteration 2 of 100" ] }, { @@ -3347,11 +3335,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:25 Total Energy -550.183102233\r\n", - "T00 ERR ... 2024-8-28 20:21:25 DIIs error 0.0830856173014\r\n", - "T00 ERR ... 2024-8-28 20:21:25 Delta Etot -0.0331360088481\r\n", + "T00 ERR ... 2024-8-30 5:16:37 Total Energy -550.149966224\r\n", + "T00 ERR ... 2024-8-30 5:16:37 DIIs error 0.1259487816\r\n", + "T00 ERR ... 2024-8-30 5:16:37 Delta Etot -0.0643979164372\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:25 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:16:37 Iteration 3 of 100" ] }, { @@ -3359,11 +3347,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:25 Total Energy -550.248482102\r\n", - "T00 ERR ... 2024-8-28 20:21:25 DIIs error 0.0178593731331\r\n", - "T00 ERR ... 2024-8-28 20:21:25 Delta Etot -0.0653798694802\r\n", + "T00 ERR ... 2024-8-30 5:16:37 Total Energy -550.183102233\r\n", + "T00 ERR ... 2024-8-30 5:16:37 DIIs error 0.0830856173014\r\n", + "T00 ERR ... 2024-8-30 5:16:37 Delta Etot -0.0331360088489\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:25 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:16:37 Iteration 4 of 100" ] }, { @@ -3371,11 +3359,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:25 Total Energy -550.249359132\r\n", - "T00 ERR ... 2024-8-28 20:21:25 DIIs error 0.0151290032434\r\n", - "T00 ERR ... 2024-8-28 20:21:25 Delta Etot -0.000877030219158\r\n", + "T00 ERR ... 2024-8-30 5:16:37 Total Energy -550.248482102\r\n", + "T00 ERR ... 2024-8-30 5:16:37 DIIs error 0.0178593731331\r\n", + "T00 ERR ... 2024-8-30 5:16:37 Delta Etot -0.0653798694794\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:25 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:16:37 Iteration 5 of 100" ] }, { @@ -3383,11 +3371,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:25 Total Energy -550.251505345\r\n", - "T00 ERR ... 2024-8-28 20:21:25 DIIs error 0.00316902860071\r\n", - "T00 ERR ... 2024-8-28 20:21:25 Delta Etot -0.00214621286432\r\n", + "T00 ERR ... 2024-8-30 5:16:37 Total Energy -550.249359132\r\n", + "T00 ERR ... 2024-8-30 5:16:37 DIIs error 0.0151290032434\r\n", + "T00 ERR ... 2024-8-30 5:16:37 Delta Etot -0.00087703021893\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:25 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:16:37 Iteration 6 of 100" ] }, { @@ -3395,11 +3383,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:25 Total Energy -550.251335563\r\n", - "T00 ERR ... 2024-8-28 20:21:25 DIIs error 0.00439598524422\r\n", - "T00 ERR ... 2024-8-28 20:21:25 Delta Etot 0.000169782601347\r\n", + "T00 ERR ... 2024-8-30 5:16:37 Total Energy -550.251505345\r\n", + "T00 ERR ... 2024-8-30 5:16:37 DIIs error 0.0031690286007\r\n", + "T00 ERR ... 2024-8-30 5:16:37 Delta Etot -0.00214621286409\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:25 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:16:37 Iteration 7 of 100" ] }, { @@ -3407,11 +3395,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:25 Total Energy -550.251637988\r\n", - "T00 ERR ... 2024-8-28 20:21:25 DIIs error 0.000892710694873\r\n", - "T00 ERR ... 2024-8-28 20:21:25 Delta Etot -0.000302425527934\r\n", + "T00 ERR ... 2024-8-30 5:16:37 Total Energy -550.251335563\r\n", + "T00 ERR ... 2024-8-30 5:16:37 DIIs error 0.00439598524421\r\n", + "T00 ERR ... 2024-8-30 5:16:37 Delta Etot 0.000169782599755\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:25 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:16:37 Iteration 8 of 100" ] }, { @@ -3419,11 +3407,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Total Energy -550.251646292\r\n", - "T00 ERR ... 2024-8-28 20:21:26 DIIs error 1.59060069622e-05\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Delta Etot -8.30334931834e-06\r\n", + "T00 ERR ... 2024-8-30 5:16:38 Total Energy -550.251637988\r\n", + "T00 ERR ... 2024-8-30 5:16:38 DIIs error 0.000892710695035\r\n", + "T00 ERR ... 2024-8-30 5:16:38 Delta Etot -0.000302425525661\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:26 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:16:38 Iteration 9 of 100" ] }, { @@ -3431,7 +3419,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Total Energy -550.251646294" + "T00 ERR ... 2024-8-30 5:16:38 Total Energy -550.251646292\r\n", + "T00 ERR ... 2024-8-30 5:16:38 DIIs error 1.59060069651e-05\r\n", + "T00 ERR ... 2024-8-30 5:16:38 Delta Etot -8.30334874991e-06\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2024-8-30 5:16:38 Iteration 10 of 100" ] }, { @@ -3439,10 +3431,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:26 DIIs error 9.32906563274e-06\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Delta Etot -2.0467041395e-09\r\n", + "T00 ERR ... 2024-8-30 5:16:38 Total Energy -550.251646294\r\n", + "T00 ERR ... 2024-8-30 5:16:38 DIIs error 9.32906564053e-06\r\n", + "T00 ERR ... 2024-8-30 5:16:38 Delta Etot -2.04795469472e-09\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:26 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:16:38 Iteration 11 of 100" ] }, { @@ -3450,11 +3443,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Total Energy -550.251646294\r\n", - "T00 ERR ... 2024-8-28 20:21:26 DIIs error 3.19171037327e-06\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Delta Etot -7.31915861252e-10\r\n", + "T00 ERR ... 2024-8-30 5:16:38 Total Energy -550.251646294\r\n", + "T00 ERR ... 2024-8-30 5:16:38 DIIs error 3.19171037895e-06\r\n", + "T00 ERR ... 2024-8-30 5:16:38 Delta Etot -7.31233740225e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:26 Iteration 12 of 100" + "T00 ERR ... 2024-8-30 5:16:38 Iteration 12 of 100" ] }, { @@ -3462,11 +3455,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Total Energy -550.251646295\r\n", - "T00 ERR ... 2024-8-28 20:21:26 DIIs error 3.41304247752e-07\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Delta Etot -1.21190169011e-10\r\n", + "T00 ERR ... 2024-8-30 5:16:38 Total Energy -550.251646295\r\n", + "T00 ERR ... 2024-8-30 5:16:38 DIIs error 3.41304245193e-07\r\n", + "T00 ERR ... 2024-8-30 5:16:38 Delta Etot -1.22099663713e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:26 Iteration 13 of 100" + "T00 ERR ... 2024-8-30 5:16:38 Iteration 13 of 100" ] }, { @@ -3474,11 +3467,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Total Energy -550.251646295\r\n", - "T00 ERR ... 2024-8-28 20:21:26 DIIs error 2.12495320497e-07\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Delta Etot -4.32009983342e-12\r\n", + "T00 ERR ... 2024-8-30 5:16:38 Total Energy -550.251646295\r\n", + "T00 ERR ... 2024-8-30 5:16:38 DIIs error 2.12495319801e-07\r\n", + "T00 ERR ... 2024-8-30 5:16:38 Delta Etot -4.32009983342e-12\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:26 Iteration 14 of 100" + "T00 ERR ... 2024-8-30 5:16:38 Iteration 14 of 100" ] }, { @@ -3486,13 +3479,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Total Energy -550.251646295\r\n", - "T00 ERR ... 2024-8-28 20:21:26 DIIs error 2.27911771742e-08\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Delta Etot -2.27373675443e-13\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Total Energy has converged to -2.27373675e-13[Ha] after 14 iterations. DIIS error is converged up to 2.27911772e-08\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Final Single Point Energy -550.251646295 Ha\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Final Local Exc contribution -36.714180508 Ha\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Final Non Local Ex contribution -11.5452624665 Ha\r\n", + "T00 ERR ... 2024-8-30 5:16:39 Total Energy -550.251646295\r\n", + "T00 ERR ... 2024-8-30 5:16:39 DIIs error 2.27911824138e-08\r\n", + "T00 ERR ... 2024-8-30 5:16:39 Delta Etot -9.09494701773e-13\r\n", + "T00 ERR ... 2024-8-30 5:16:39 Total Energy has converged to -9.09494702e-13[Ha] after 14 iterations. DIIS error is converged up to 2.27911824e-08\r\n", + "T00 ERR ... 2024-8-30 5:16:39 Final Single Point Energy -550.251646295 Ha\r\n", + "T00 ERR ... 2024-8-30 5:16:39 Final Local Exc contribution -36.714180508 Ha\r\n", + "T00 ERR ... 2024-8-30 5:16:39 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", @@ -3552,17 +3545,17 @@ "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 ... 2024-8-28 20:21:26 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-30 5:16:39 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=-0.244286847414\r\n", "\t\t dy=0.0461309778124\r\n", "\t\t dz=-0.127185037772\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-28 20:21:26 DFT calculation took 6.023728153 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:21:26 RPA level range [0:56]\r\n", - "T00 ERR ... 2024-8-28 20:21:26 GW level range [0:56]\r\n", - "T00 ERR ... 2024-8-28 20:21:26 BSE level range occ[0:21] virt[22:56]\r\n", + "T00 ERR ... 2024-8-30 5:16:39 DFT calculation took 6.029274875 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:16:39 RPA level range [0:56]\r\n", + "T00 ERR ... 2024-8-30 5:16:39 GW level range [0:56]\r\n", + "T00 ERR ... 2024-8-30 5:16:39 BSE level range occ[0:21] virt[22:56]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-28 20:21:26 BSE Hamiltonian has size 1540x1540\r\n", + "T00 ERR ... 2024-8-30 5:16:39 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", @@ -3577,9 +3570,9 @@ "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 ... 2024-8-28 20:21:26 Using 4 threads\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-28 20:21:26 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-30 5:16:39 Using 4 threads\r\n", + "T00 ERR ... 2024-8-30 5:16:39 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:16:39 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", @@ -3589,7 +3582,12 @@ "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 ... 2024-8-28 20:21:26 DFT data was created by xtp" + "T00 ERR ... 2024-8-30 5:16:39 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-30 5:16:39 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-30 5:16:39 Filled DFT Basis of size 57\r\n", + "T00 ERR ... 2024-8-30 5:16:39 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-30 5:16:39 Filled Auxbasis of size 310\r\n", + "T00 ERR ... 2024-8-30 5:16:39 Calculating Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -3597,11 +3595,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Filled DFT Basis of size 57\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Filled Auxbasis of size 310\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Calculating Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-8-30 5:16:39 Calculated Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -3609,7 +3603,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:27 Calculated Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-8-30 5:16:39 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -3617,7 +3611,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:27 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-30 5:16:39 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-30 5:16:39 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-30 5:16:39 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-30 5:16:39 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -3625,19 +3622,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:27 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-28 20:21:27 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-28 20:21:27 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-28 20:21:27 Scissor shifting DFT energies by: 0 Hrt" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:21:28 Not converged PQP states are:0\r\n", - "T00 ERR ... 2024-8-28 20:21:28 Increase the grid search interval\r\n", + "T00 ERR ... 2024-8-30 5:16:40 Not converged PQP states are:0\r\n", + "T00 ERR ... 2024-8-30 5:16:40 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", @@ -3704,8 +3690,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:28 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-28 20:21:28 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:16:40 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-30 5:16:40 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", @@ -3764,8 +3750,8 @@ "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 ... 2024-8-28 20:21:28 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:21:28 GW calculation took 1.113329766 seconds." + "T00 ERR ... 2024-8-30 5:16:40 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:16:40 GW calculation took 1.129005243 seconds." ] }, { @@ -3773,12 +3759,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:28 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:21:28 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2024-8-28 20:21:28 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:21:28 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:21:28 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2024-8-28 20:21:28 iter\tSearch Space\tNorm" + "T00 ERR ... 2024-8-30 5:16:40 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:16:40 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2024-8-30 5:16:40 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:16:40 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:16:40 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2024-8-30 5:16:40 iter\tSearch Space\tNorm" ] }, { @@ -3786,7 +3772,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:28 0 200 \t 7.96e-02 \t 0.00% converged" + "T00 ERR ... 2024-8-30 5:16:40 0 200 \t 7.96e-02 \t 0.00% converged" ] }, { @@ -3794,7 +3780,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:28 1 310 \t 1.04e-02 \t 0.00% converged" + "T00 ERR ... 2024-8-30 5:16:41 1 310 \t 1.04e-02 \t 0.00% converged" ] }, { @@ -3802,7 +3788,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:29 2 420 \t 6.95e-04 \t 46.00% converged" + "T00 ERR ... 2024-8-30 5:16:42 2 420 \t 6.95e-04 \t 46.00% converged" ] }, { @@ -3810,12 +3796,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:31 3 482 \t 5.87e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:21:31 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:21:31-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:21:31- Davidson ran for 3.157941045secs.\r\n", - "T00 ERR ... 2024-8-28 20:21:31-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:21:31 Solved BSE for triplets " + "T00 ERR ... 2024-8-30 5:16:43 3 482 \t 5.87e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:16:43 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:16:43-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:16:43- Davidson ran for 3.205699223secs.\r\n", + "T00 ERR ... 2024-8-30 5:16:43-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:16:43 Solved BSE for triplets " ] }, { @@ -3827,31 +3813,31 @@ "T00 ERR ... T = 1 Omega = +3.818144274953 eV lamdba = +324.77 nm = +12.4646 = -8.6464\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 95.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 2 Omega = +4.700383803467 eV lamdba = +263.81 nm = +12.1069 = -7.4065\r\n", + "T00 ERR ... T = 2 Omega = +4.700383803468 eV lamdba = +263.81 nm = +12.1069 = -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 = +14.1197 = -7.9594\r\n", + "T00 ERR ... T = 3 Omega = +6.160338379656 eV lamdba = +201.29 nm = +14.1197 = -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 = +14.2503 = -7.5260\r\n", + "T00 ERR ... T = 4 Omega = +6.724265668360 eV lamdba = +184.41 nm = +14.2503 = -7.5260\r\n", "T00 ERR ... HOMO-1 -> LUMO+2 : 69.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 5 Omega = +7.131417844211 eV lamdba = +173.88 nm = +13.8517 = -6.7203\r\n", + "T00 ERR ... T = 5 Omega = +7.131417844207 eV lamdba = +173.88 nm = +13.8517 = -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 = +14.1685 = -6.9080\r\n", + "T00 ERR ... T = 6 Omega = +7.260458423361 eV lamdba = +170.79 nm = +14.1685 = -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 = +14.5166 = -6.8850\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 96.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +8.432092313287 eV lamdba = +147.06 nm = +15.0741 = -6.6421\r\n", + "T00 ERR ... T = 8 Omega = +8.432092313286 eV lamdba = +147.06 nm = +15.0741 = -6.6421\r\n", "T00 ERR ... HOMO-0 -> LUMO+3 : 63.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 9 Omega = +8.739020767009 eV lamdba = +141.89 nm = +15.7259 = -6.9869\r\n", "T00 ERR ... HOMO-5 -> LUMO+0 : 89.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 10 Omega = +8.868063186401 eV lamdba = +139.83 nm = +16.9033 = -8.0353\r\n", + "T00 ERR ... T = 10 Omega = +8.868063186398 eV lamdba = +139.83 nm = +16.9033 = -8.0353\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 65.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 11 Omega = +8.895186988330 eV lamdba = +139.40 nm = +15.7561 = -6.8609\r\n", @@ -3859,7 +3845,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 12 Omega = +8.968190542032 eV lamdba = +138.27 nm = +15.4781 = -6.5099\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 13 Omega = +9.217862738057 eV lamdba = +134.52 nm = +16.1598 = -6.9420\r\n", + "T00 ERR ... T = 13 Omega = +9.217862738058 eV lamdba = +134.52 nm = +16.1598 = -6.9420\r\n", "T00 ERR ... HOMO-3 -> LUMO+0 : 74.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 14 Omega = +9.269886499161 eV lamdba = +133.77 nm = +16.1303 = -6.8604\r\n", @@ -3871,52 +3857,52 @@ "T00 ERR ... T = 16 Omega = +9.884802814828 eV lamdba = +125.45 nm = +17.0629 = -7.1781\r\n", "T00 ERR ... HOMO-6 -> LUMO+0 : 88.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 17 Omega = +10.108273903771 eV lamdba = +122.67 nm = +16.3849 = -6.2767\r\n", + "T00 ERR ... T = 17 Omega = +10.108273903770 eV lamdba = +122.67 nm = +16.3849 = -6.2767\r\n", "T00 ERR ... HOMO-0 -> LUMO+5 : 84.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 18 Omega = +10.365480657143 eV lamdba = +119.63 nm = +16.6468 = -6.2813\r\n", + "T00 ERR ... T = 18 Omega = +10.365480657144 eV lamdba = +119.63 nm = +16.6468 = -6.2813\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 19 Omega = +10.842904490657 eV lamdba = +114.36 nm = +18.8301 = -7.9872\r\n", + "T00 ERR ... T = 19 Omega = +10.842904490656 eV lamdba = +114.36 nm = +18.8301 = -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 = +17.9552 = -7.0788\r\n", + "T00 ERR ... T = 20 Omega = +10.876356598948 eV lamdba = +114.01 nm = +17.9552 = -7.0788\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 21 Omega = +10.898920646067 eV lamdba = +113.77 nm = +17.6234 = -6.7245\r\n", + "T00 ERR ... T = 21 Omega = +10.898920646068 eV lamdba = +113.77 nm = +17.6234 = -6.7245\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 22 Omega = +11.003482183133 eV lamdba = +112.69 nm = +17.1337 = -6.1302\r\n", + "T00 ERR ... T = 22 Omega = +11.003482183134 eV lamdba = +112.69 nm = +17.1337 = -6.1302\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 23 Omega = +11.042506156232 eV lamdba = +112.29 nm = +17.8604 = -6.8179\r\n", + "T00 ERR ... T = 23 Omega = +11.042506156234 eV lamdba = +112.29 nm = +17.8604 = -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 = +17.2457 = -6.1558\r\n", + "T00 ERR ... T = 24 Omega = +11.089905396534 eV lamdba = +111.81 nm = +17.2457 = -6.1558\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 25 Omega = +11.126230816244 eV lamdba = +111.45 nm = +18.3692 = -7.2430\r\n", + "T00 ERR ... T = 25 Omega = +11.126230816246 eV lamdba = +111.45 nm = +18.3692 = -7.2430\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 26 Omega = +11.331272108259 eV lamdba = +109.43 nm = +17.6818 = -6.3505\r\n", + "T00 ERR ... T = 26 Omega = +11.331272108257 eV lamdba = +109.43 nm = +17.6818 = -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 = +18.6907 = -7.1819\r\n", + "T00 ERR ... T = 27 Omega = +11.508735747248 eV lamdba = +107.74 nm = +18.6907 = -7.1819\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 28 Omega = +11.618312094532 eV lamdba = +106.73 nm = +17.3404 = -5.7221\r\n", + "T00 ERR ... T = 28 Omega = +11.618312094533 eV lamdba = +106.73 nm = +17.3404 = -5.7221\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 29 Omega = +11.704347183183 eV lamdba = +105.94 nm = +19.4985 = -7.7941\r\n", + "T00 ERR ... T = 29 Omega = +11.704347183182 eV lamdba = +105.94 nm = +19.4985 = -7.7941\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 30 Omega = +11.711718958806 eV lamdba = +105.88 nm = +19.4826 = -7.7709\r\n", + "T00 ERR ... T = 30 Omega = +11.711718958805 eV lamdba = +105.88 nm = +19.4826 = -7.7709\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 31 Omega = +11.948416609507 eV lamdba = +103.78 nm = +17.5146 = -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 = +20.4957 = -8.5249\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 33 Omega = +12.157545907924 eV lamdba = +101.99 nm = +20.0727 = -7.9151\r\n", + "T00 ERR ... T = 33 Omega = +12.157545907923 eV lamdba = +101.99 nm = +20.0727 = -7.9151\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 34 Omega = +12.211215681371 eV lamdba = +101.55 nm = +19.0990 = -6.8878\r\n", + "T00 ERR ... T = 34 Omega = +12.211215681373 eV lamdba = +101.55 nm = +19.0990 = -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 = +20.2778 = -8.0173\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 36 Omega = +12.531466277603 eV lamdba = +98.95 nm = +19.3627 = -6.8312\r\n", + "T00 ERR ... T = 36 Omega = +12.531466277601 eV lamdba = +98.95 nm = +19.3627 = -6.8312\r\n", "T00 ERR ... HOMO-6 -> LUMO+1 : 52.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 37 Omega = +12.710559787059 eV lamdba = +97.56 nm = +19.5523 = -6.8418\r\n", @@ -3927,7 +3913,7 @@ "T00 ERR ... T = 39 Omega = +13.150170832344 eV lamdba = +94.30 nm = +19.7722 = -6.6221\r\n", "T00 ERR ... HOMO-0 -> LUMO+8 : 92.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 40 Omega = +13.189696254018 eV lamdba = +94.01 nm = +20.6157 = -7.4260\r\n", + "T00 ERR ... T = 40 Omega = +13.189696254019 eV lamdba = +94.01 nm = +20.6157 = -7.4260\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 41 Omega = +13.242730669188 eV lamdba = +93.64 nm = +19.6448 = -6.4020\r\n", "T00 ERR ... \r\n", @@ -3961,9 +3947,9 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 53 Omega = +14.899144998369 eV lamdba = +83.23 nm = +20.7519 = -5.8527\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 54 Omega = +14.911865306676 eV lamdba = +83.16 nm = +21.5240 = -6.6121\r\n", + "T00 ERR ... T = 54 Omega = +14.911865306677 eV lamdba = +83.16 nm = +21.5240 = -6.6121\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 55 Omega = +15.023612400470 eV lamdba = +82.54 nm = +21.7553 = -6.7317\r\n", + "T00 ERR ... T = 55 Omega = +15.023612400471 eV lamdba = +82.54 nm = +21.7553 = -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 = +21.5109 = -6.4140\r\n", @@ -3971,10 +3957,10 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 57 Omega = +15.281667023802 eV lamdba = +81.14 nm = +21.2658 = -5.9842\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 58 Omega = +15.418273188636 eV lamdba = +80.42 nm = +21.6049 = -6.1867\r\n", + "T00 ERR ... T = 58 Omega = +15.418273188637 eV lamdba = +80.42 nm = +21.6049 = -6.1867\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 72.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 59 Omega = +15.445957717729 eV lamdba = +80.28 nm = +22.0825 = -6.6365\r\n", + "T00 ERR ... T = 59 Omega = +15.445957717726 eV lamdba = +80.28 nm = +22.0825 = -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 = +21.2964 = -5.5938\r\n", @@ -3982,27 +3968,27 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 61 Omega = +15.755970297526 eV lamdba = +78.70 nm = +21.8586 = -6.1026\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 62 Omega = +15.794237212929 eV lamdba = +78.51 nm = +22.3890 = -6.5948\r\n", + "T00 ERR ... T = 62 Omega = +15.794237212930 eV lamdba = +78.51 nm = +22.3890 = -6.5948\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 63 Omega = +15.887784443830 eV lamdba = +78.05 nm = +21.9590 = -6.0713\r\n", + "T00 ERR ... T = 63 Omega = +15.887784443831 eV lamdba = +78.05 nm = +21.9590 = -6.0713\r\n", "T00 ERR ... HOMO-4 -> LUMO+7 : 53.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 64 Omega = +15.927972286890 eV lamdba = +77.85 nm = +22.8412 = -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 = +22.2909 = -6.2448\r\n", + "T00 ERR ... T = 65 Omega = +16.046005198007 eV lamdba = +77.28 nm = +22.2909 = -6.2448\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 66 Omega = +16.242258888105 eV lamdba = +76.34 nm = +22.9788 = -6.7366\r\n", + "T00 ERR ... T = 66 Omega = +16.242258888107 eV lamdba = +76.34 nm = +22.9788 = -6.7366\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 67 Omega = +16.320942318624 eV lamdba = +75.98 nm = +23.0225 = -6.7016\r\n", + "T00 ERR ... T = 67 Omega = +16.320942318621 eV lamdba = +75.98 nm = +23.0225 = -6.7016\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 68 Omega = +16.463292257125 eV lamdba = +75.32 nm = +22.6421 = -6.1788\r\n", "T00 ERR ... HOMO-6 -> LUMO+7 : 55.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 69 Omega = +16.574264452735 eV lamdba = +74.81 nm = +24.0419 = -7.4677\r\n", + "T00 ERR ... T = 69 Omega = +16.574264452736 eV lamdba = +74.81 nm = +24.0419 = -7.4677\r\n", "T00 ERR ... HOMO-1 -> LUMO+10 : 80.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 70 Omega = +16.598967393838 eV lamdba = +74.70 nm = +23.0431 = -6.4442\r\n", + "T00 ERR ... T = 70 Omega = +16.598967393835 eV lamdba = +74.70 nm = +23.0431 = -6.4442\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 71 Omega = +16.714574093453 eV lamdba = +74.19 nm = +22.3848 = -5.6702\r\n", "T00 ERR ... HOMO-6 -> LUMO+6 : 61.3%\r\n", @@ -4016,11 +4002,11 @@ "T00 ERR ... T = 74 Omega = +17.162778797202 eV lamdba = +72.25 nm = +24.1407 = -6.9780\r\n", "T00 ERR ... HOMO-5 -> LUMO+8 : 54.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 75 Omega = +17.355343441572 eV lamdba = +71.45 nm = +23.3563 = -6.0009\r\n", + "T00 ERR ... T = 75 Omega = +17.355343441573 eV lamdba = +71.45 nm = +23.3563 = -6.0009\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 76 Omega = +17.397706210722 eV lamdba = +71.27 nm = +24.2158 = -6.8181\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 77 Omega = +17.457811589558 eV lamdba = +71.03 nm = +23.9638 = -6.5059\r\n", + "T00 ERR ... T = 77 Omega = +17.457811589559 eV lamdba = +71.03 nm = +23.9638 = -6.5059\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 78 Omega = +17.605477532238 eV lamdba = +70.43 nm = +24.6710 = -7.0655\r\n", "T00 ERR ... \r\n", @@ -4034,7 +4020,7 @@ "T00 ERR ... T = 82 Omega = +18.214602516957 eV lamdba = +68.08 nm = +25.1588 = -6.9442\r\n", "T00 ERR ... HOMO-10 -> LUMO+0 : 50.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 83 Omega = +18.249197808494 eV lamdba = +67.95 nm = +24.4812 = -6.2320\r\n", + "T00 ERR ... T = 83 Omega = +18.249197808495 eV lamdba = +67.95 nm = +24.4812 = -6.2320\r\n", "T00 ERR ... HOMO-2 -> LUMO+9 : 63.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 84 Omega = +18.314048090542 eV lamdba = +67.71 nm = +24.6667 = -6.3526\r\n", @@ -4044,7 +4030,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 86 Omega = +18.501699434416 eV lamdba = +67.02 nm = +26.2721 = -7.7704\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 87 Omega = +18.523702134460 eV lamdba = +66.94 nm = +25.2808 = -6.7571\r\n", + "T00 ERR ... T = 87 Omega = +18.523702134461 eV lamdba = +66.94 nm = +25.2808 = -6.7571\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 88 Omega = +18.622429940186 eV lamdba = +66.59 nm = +24.8507 = -6.2283\r\n", "T00 ERR ... \r\n", @@ -4057,7 +4043,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 92 Omega = +19.120040627454 eV lamdba = +64.85 nm = +25.4977 = -6.3777\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 93 Omega = +19.322600842756 eV lamdba = +64.17 nm = +25.9881 = -6.6655\r\n", + "T00 ERR ... T = 93 Omega = +19.322600842757 eV lamdba = +64.17 nm = +25.9881 = -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 = +25.7062 = -6.2633\r\n", @@ -4066,23 +4052,23 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 96 Omega = +19.625262453691 eV lamdba = +63.18 nm = +25.8605 = -6.2353\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 97 Omega = +19.802692387603 eV lamdba = +62.62 nm = +26.1547 = -6.3520\r\n", + "T00 ERR ... T = 97 Omega = +19.802692387602 eV lamdba = +62.62 nm = +26.1547 = -6.3520\r\n", "T00 ERR ... HOMO-0 -> LUMO+12 : 88.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 98 Omega = +19.849919455286 eV lamdba = +62.47 nm = +25.6859 = -5.8360\r\n", + "T00 ERR ... T = 98 Omega = +19.849919455285 eV lamdba = +62.47 nm = +25.6859 = -5.8360\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 99 Omega = +19.892712469765 eV lamdba = +62.33 nm = +26.9051 = -7.0124\r\n", "T00 ERR ... HOMO-0 -> LUMO+14 : 51.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 100 Omega = +20.092955330632 eV lamdba = +61.71 nm = +27.0528 = -6.9599\r\n", + "T00 ERR ... T = 100 Omega = +20.092955330633 eV lamdba = +61.71 nm = +27.0528 = -6.9599\r\n", "T00 ERR ... HOMO-1 -> LUMO+13 : 85.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:31 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:21:31 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2024-8-28 20:21:31 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:21:31 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:21:31 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2024-8-28 20:21:31 iter\tSearch Space\tNorm" + "T00 ERR ... 2024-8-30 5:16:43 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:16:43 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2024-8-30 5:16:43 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:16:43 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:16:43 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2024-8-30 5:16:43 iter\tSearch Space\tNorm" ] }, { @@ -4090,7 +4076,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:31 0 200 \t 2.29e-01 \t 0.00% converged" + "T00 ERR ... 2024-8-30 5:16:44 0 200 \t 2.29e-01 \t 0.00% converged" ] }, { @@ -4098,7 +4084,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:32 1 310 \t 1.38e-02 \t 0.00% converged" + "T00 ERR ... 2024-8-30 5:16:44 1 310 \t 1.38e-02 \t 0.00% converged" ] }, { @@ -4106,7 +4092,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:33 2 420 \t 8.44e-04 \t 47.00% converged" + "T00 ERR ... 2024-8-30 5:16:45 2 420 \t 8.44e-04 \t 47.00% converged" ] }, { @@ -4114,12 +4100,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:34 3 480 \t 5.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:21:34 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:21:34-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:21:34- Davidson ran for 3.514213924secs.\r\n", - "T00 ERR ... 2024-8-28 20:21:34-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:21:35 Solved BSE for singlets " + "T00 ERR ... 2024-8-30 5:16:47 3 480 \t 5.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:16:47 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:16:47-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:16:47- Davidson ran for 3.499790825secs.\r\n", + "T00 ERR ... 2024-8-30 5:16:47-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:16:47 Solved BSE for singlets " ] }, { @@ -4128,35 +4114,35 @@ "text": [ "\r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", - "T00 ERR ... S = 1 Omega = +6.277221403723 eV lamdba = +197.54 nm = +12.4903 = +0.6283 = -6.8413\r\n", + "T00 ERR ... S = 1 Omega = +6.277221403724 eV lamdba = +197.54 nm = +12.4903 = +0.6283 = -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 ... HOMO-1 -> LUMO+0 : 86.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 2 Omega = +6.462618815467 eV lamdba = +191.87 nm = +12.6537 = +1.1601 = -7.3512\r\n", + "T00 ERR ... S = 2 Omega = +6.462618815466 eV lamdba = +191.87 nm = +12.6537 = +1.1601 = -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 ... HOMO-0 -> LUMO+0 : 95.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 3 Omega = +7.602964057434 eV lamdba = +163.09 nm = +13.7960 = +0.3267 = -6.5198\r\n", + "T00 ERR ... S = 3 Omega = +7.602964057431 eV lamdba = +163.09 nm = +13.7960 = +0.3267 = -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 = +14.0718 = +0.3739 = -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 = +7.686029367837 eV lamdba = +161.33 nm = +14.0718 = +0.3739 = -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 = +8.213989300136 eV lamdba = +150.96 nm = +14.5502 = +0.5077 = -6.8440\r\n", + "T00 ERR ... S = 5 Omega = +8.213989300135 eV lamdba = +150.96 nm = +14.5502 = +0.5077 = -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 = +14.6174 = +1.0261 = -7.2154\r\n", + "T00 ERR ... S = 6 Omega = +8.428089555985 eV lamdba = +147.13 nm = +14.6174 = +1.0261 = -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 = +14.6430 = +0.8884 = -6.8914\r\n", + "T00 ERR ... S = 7 Omega = +8.639968781552 eV lamdba = +143.52 nm = +14.6430 = +0.8884 = -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 = +8.950120029684 eV lamdba = +138.55 nm = +14.9652 = +0.3384 = -6.3535\r\n", + "T00 ERR ... S = 8 Omega = +8.950120029683 eV lamdba = +138.55 nm = +14.9652 = +0.3384 = -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", @@ -4164,20 +4150,20 @@ "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 = +9.438749684362 eV lamdba = +131.37 nm = +15.1603 = +0.1727 = -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 ... S = 10 Omega = +9.438749684363 eV lamdba = +131.37 nm = +15.1603 = +0.1727 = -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 ... HOMO-1 -> LUMO+3 : 85.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 11 Omega = +9.562906736021 eV lamdba = +129.67 nm = +16.1006 = +0.2927 = -6.8303\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0528 dy = -0.0689 dz = +0.1254 |d|^2 = +0.0233 f = +0.0055\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0528 dy = +0.0689 dz = -0.1254 |d|^2 = +0.0233 f = +0.0055\r\n", "T00 ERR ... HOMO-3 -> LUMO+0 : 70.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 12 Omega = +9.650345598570 eV lamdba = +128.49 nm = +16.1784 = +0.4040 = -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 ... S = 12 Omega = +9.650345598571 eV lamdba = +128.49 nm = +16.1784 = +0.4040 = -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 ... HOMO-4 -> LUMO+0 : 65.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 13 Omega = +9.808473575547 eV lamdba = +126.42 nm = +15.7917 = +0.4796 = -6.4629\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0704 dy = -0.0729 dz = +0.1328 |d|^2 = +0.0279 f = +0.0067\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0704 dy = +0.0729 dz = -0.1328 |d|^2 = +0.0279 f = +0.0067\r\n", "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 = +16.4605 = +1.1615 = -7.4578\r\n", @@ -4185,44 +4171,44 @@ "T00 ERR ... HOMO-5 -> LUMO+0 : 87.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 15 Omega = +10.306594247822 eV lamdba = +120.31 nm = +16.9202 = +0.3493 = -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 ... 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 = +16.6203 = +0.1302 = -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 ... S = 16 Omega = +10.516335512755 eV lamdba = +117.91 nm = +16.6203 = +0.1302 = -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", - "T00 ERR ... S = 17 Omega = +10.536382573690 eV lamdba = +117.69 nm = +16.2579 = +0.3076 = -6.0291\r\n", + "T00 ERR ... S = 17 Omega = +10.536382573689 eV lamdba = +117.69 nm = +16.2579 = +0.3076 = -6.0291\r\n", "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 = +10.952134699058 eV lamdba = +113.22 nm = +17.1530 = +1.1853 = -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 ... S = 18 Omega = +10.952134699055 eV lamdba = +113.22 nm = +17.1530 = +1.1853 = -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 = +16.5456 = +0.0517 = -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 ... 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 = +17.1874 = +0.2003 = -6.0648\r\n", + "T00 ERR ... S = 20 Omega = +11.322889663396 eV lamdba = +109.51 nm = +17.1874 = +0.2003 = -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 ... HOMO-0 -> LUMO+6 : 78.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 21 Omega = +11.394506015159 eV lamdba = +108.82 nm = +18.2516 = +0.4272 = -7.2843\r\n", + "T00 ERR ... S = 21 Omega = +11.394506015161 eV lamdba = +108.82 nm = +18.2516 = +0.4272 = -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 = +11.607925466270 eV lamdba = +106.82 nm = +17.3130 = +0.3574 = -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 = +11.662795963860 eV lamdba = +106.32 nm = +17.9567 = +0.3447 = -6.6385\r\n", + "T00 ERR ... S = 23 Omega = +11.662795963857 eV lamdba = +106.32 nm = +17.9567 = +0.3447 = -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 = +11.756860002567 eV lamdba = +105.47 nm = +18.1405 = +0.4432 = -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 ... S = 24 Omega = +11.756860002568 eV lamdba = +105.47 nm = +18.1405 = +0.4432 = -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 = +17.3294 = +0.2544 = -5.6823\r\n", + "T00 ERR ... S = 25 Omega = +11.901558729544 eV lamdba = +104.19 nm = +17.3294 = +0.2544 = -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", @@ -4230,84 +4216,77 @@ "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 = +18.4099 = +0.7554 = -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 ... S = 27 Omega = +12.112288296279 eV lamdba = +102.38 nm = +18.4099 = +0.7554 = -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 = +17.6356 = +0.1925 = -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 ... HOMO-1 -> LUMO+7 : 90.3%" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\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 = +12.369737882802 eV lamdba = +100.24 nm = +18.4381 = +0.3373 = -6.4057\r\n", + "T00 ERR ... S = 29 Omega = +12.369737882799 eV lamdba = +100.24 nm = +18.4381 = +0.3373 = -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 = +12.443950433078 eV lamdba = +99.65 nm = +18.1232 = +0.3008 = -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 ... S = 30 Omega = +12.443950433077 eV lamdba = +99.65 nm = +18.1232 = +0.3008 = -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 ... \r\n", - "T00 ERR ... S = 31 Omega = +12.548577041961 eV lamdba = +98.82 nm = +19.0420 = +0.2881 = -6.7816\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0165 dy = -0.0300 dz = +0.0644 |d|^2 = +0.0053 f = +0.0016\r\n", + "T00 ERR ... S = 31 Omega = +12.548577041962 eV lamdba = +98.82 nm = +19.0420 = +0.2881 = -6.7816\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0165 dy = +0.0300 dz = -0.0644 |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 = +12.976553297251 eV lamdba = +95.56 nm = +18.9763 = +0.5347 = -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 = +18.9763 = +0.5347 = -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 = +19.0327 = +0.9571 = -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 = +19.0327 = +0.9571 = -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 = +19.3090 = +0.3481 = -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 = +13.560399064694 eV lamdba = +91.44 nm = +19.5229 = +0.1776 = -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 = +13.599049754539 eV lamdba = +91.18 nm = +19.7704 = +0.3681 = -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 ... 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 = +19.3205 = +0.4711 = -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 ... 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 = +13.693115966000 eV lamdba = +90.56 nm = +19.4279 = +0.6066 = -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 ... 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", "T00 ERR ... S = 39 Omega = +13.706534777518 eV lamdba = +90.47 nm = +19.7431 = +0.4844 = -6.5209\r\n", - "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 ... 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 = +19.3568 = +0.2959 = -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 ... \r\n", - "T00 ERR ... S = 41 Omega = +13.959330130470 eV lamdba = +88.83 nm = +19.8859 = +0.2090 = -6.1355\r\n", + "T00 ERR ... S = 41 Omega = +13.959330130471 eV lamdba = +88.83 nm = +19.8859 = +0.2090 = -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 = +20.0551 = +0.5871 = -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 = +20.1826 = +0.7262 = -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 ... S = 43 Omega = +14.263535336241 eV lamdba = +86.93 nm = +20.1826 = +0.7262 = -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 = +20.4878 = +0.9303 = -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 = +20.8169 = +0.3343 = -6.5583\r\n", + "T00 ERR ... S = 45 Omega = +14.592853690429 eV lamdba = +84.97 nm = +20.8169 = +0.3343 = -6.5583\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0202 dy = +0.0146 dz = -0.0140 |d|^2 = +0.0008 f = +0.0003\r\n", "T00 ERR ... HOMO-9 -> LUMO+0 : 74.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 46 Omega = +14.691717588702 eV lamdba = +84.40 nm = +19.9718 = +0.2324 = -5.5125\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0618 dy = -0.2486 dz = -0.0979 |d|^2 = +0.0752 f = +0.0271\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0618 dy = +0.2486 dz = +0.0979 |d|^2 = +0.0752 f = +0.0271\r\n", "T00 ERR ... HOMO-2 -> LUMO+6 : 78.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 47 Omega = +14.864091648669 eV lamdba = +83.42 nm = +20.7752 = +0.6354 = -6.5465\r\n", @@ -4315,7 +4294,7 @@ "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 = +20.2671 = +0.3229 = -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 = +14.928613007808 eV lamdba = +83.06 nm = +20.9576 = +0.4786 = -6.5076\r\n", @@ -4332,7 +4311,7 @@ "T00 ERR ... S = 52 Omega = +15.316311114507 eV lamdba = +80.96 nm = +20.9096 = +0.3832 = -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 = +21.8081 = +0.3376 = -6.7381\r\n", + "T00 ERR ... S = 53 Omega = +15.407588894008 eV lamdba = +80.48 nm = +21.8081 = +0.3376 = -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", @@ -4340,27 +4319,27 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1188 dy = +0.1284 dz = -0.2215 |d|^2 = +0.0797 f = +0.0301\r\n", "T00 ERR ... HOMO-0 -> LUMO+9 : 77.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 55 Omega = +15.617223788023 eV lamdba = +79.40 nm = +21.5720 = +0.8477 = -6.8025\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0880 dy = -1.2557 dz = -0.6227 |d|^2 = +1.9724 f = +0.7547\r\n", + "T00 ERR ... S = 55 Omega = +15.617223788024 eV lamdba = +79.40 nm = +21.5720 = +0.8477 = -6.8025\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0880 dy = +1.2557 dz = +0.6227 |d|^2 = +1.9724 f = +0.7547\r\n", "T00 ERR ... HOMO-3 -> LUMO+6 : 55.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 56 Omega = +15.776849875525 eV lamdba = +78.60 nm = +21.5868 = +0.1571 = -5.9670\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0173 dy = +0.0565 dz = +0.0177 |d|^2 = +0.0038 f = +0.0015\r\n", + "T00 ERR ... S = 56 Omega = +15.776849875526 eV lamdba = +78.60 nm = +21.5868 = +0.1571 = -5.9670\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0173 dy = -0.0565 dz = -0.0177 |d|^2 = +0.0038 f = +0.0015\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 65.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 57 Omega = +15.903027841707 eV lamdba = +77.97 nm = +21.4759 = +0.4101 = -5.9829\r\n", - "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 ... S = 57 Omega = +15.903027841708 eV lamdba = +77.97 nm = +21.4759 = +0.4101 = -5.9829\r\n", + "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 = +15.928636719952 eV lamdba = +77.85 nm = +21.6431 = +0.6451 = -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 = +21.6726 = +0.3120 = -5.8233\r\n", + "T00 ERR ... S = 59 Omega = +16.161317413482 eV lamdba = +76.73 nm = +21.6726 = +0.3120 = -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 = +16.165981716060 eV lamdba = +76.70 nm = +21.8232 = +0.4076 = -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 = +21.8232 = +0.4076 = -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 = +22.1329 = +0.9278 = -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", @@ -4370,69 +4349,69 @@ "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 = +21.9678 = +0.4380 = -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 ... 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 = +22.9392 = +0.4020 = -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 = +22.9392 = +0.4020 = -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 = +22.4277 = +0.3124 = -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 = +16.988094288098 eV lamdba = +72.99 nm = +22.8123 = +0.4507 = -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 = +16.988094288097 eV lamdba = +72.99 nm = +22.8123 = +0.4507 = -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 = +22.8272 = +0.3359 = -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 = +22.8272 = +0.3359 = -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 = +17.214715383253 eV lamdba = +72.03 nm = +22.9047 = +0.4888 = -6.1788\r\n", + "T00 ERR ... S = 68 Omega = +17.214715383251 eV lamdba = +72.03 nm = +22.9047 = +0.4888 = -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 = +17.292747174784 eV lamdba = +71.71 nm = +23.5705 = +0.2318 = -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 ... HOMO-0 -> LUMO+10 : 93.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 70 Omega = +17.298616204967 eV lamdba = +71.68 nm = +23.2613 = +0.9645 = -6.9272\r\n", + "T00 ERR ... S = 70 Omega = +17.298616204969 eV lamdba = +71.68 nm = +23.2613 = +0.9645 = -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 = +23.2748 = +0.3041 = -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 ... S = 71 Omega = +17.448991088647 eV lamdba = +71.06 nm = +23.2748 = +0.3041 = -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 = +17.520647809135 eV lamdba = +70.77 nm = +23.0099 = +0.5430 = -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 = +23.0099 = +0.5430 = -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 = +17.715314073743 eV lamdba = +70.00 nm = +23.9460 = +0.5084 = -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", + "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", "T00 ERR ... HOMO-1 -> LUMO+10 : 53.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 74 Omega = +17.836298783158 eV lamdba = +69.52 nm = +23.9617 = +1.0960 = -7.2214\r\n", + "T00 ERR ... S = 74 Omega = +17.836298783159 eV lamdba = +69.52 nm = +23.9617 = +1.0960 = -7.2214\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.3664 dy = -0.4047 dz = +0.7235 |d|^2 = +0.8215 f = +0.3590\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 75 Omega = +18.087259572581 eV lamdba = +68.56 nm = +23.9242 = +1.0949 = -6.9318\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9927 dy = -0.2892 dz = +0.3808 |d|^2 = +1.2140 f = +0.5380\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 76 Omega = +18.144849492378 eV lamdba = +68.34 nm = +24.4378 = +0.5461 = -6.8390\r\n", + "T00 ERR ... S = 76 Omega = +18.144849492379 eV lamdba = +68.34 nm = +24.4378 = +0.5461 = -6.8390\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0716 dy = -0.6575 dz = -0.3898 |d|^2 = +0.5893 f = +0.2620\r\n", "T00 ERR ... HOMO-4 -> LUMO+8 : 52.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 77 Omega = +18.320320702131 eV lamdba = +67.68 nm = +24.2169 = +0.5587 = -6.4553\r\n", - "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 ... 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 = +24.4927 = +0.1908 = -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 = +18.550409183280 eV lamdba = +66.84 nm = +24.2870 = +0.6684 = -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 ... S = 79 Omega = +18.550409183279 eV lamdba = +66.84 nm = +24.2870 = +0.6684 = -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 ... HOMO-8 -> LUMO+3 : 60.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 80 Omega = +18.569586899643 eV lamdba = +66.78 nm = +24.3662 = +0.3965 = -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 ... HOMO-2 -> LUMO+9 : 64.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 81 Omega = +18.612252891394 eV lamdba = +66.62 nm = +24.9586 = +0.2384 = -6.5847\r\n", + "T00 ERR ... S = 81 Omega = +18.612252891395 eV lamdba = +66.62 nm = +24.9586 = +0.2384 = -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", @@ -4440,15 +4419,15 @@ "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 = +24.8950 = +0.3852 = -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 ... S = 83 Omega = +18.951259034699 eV lamdba = +65.43 nm = +24.8950 = +0.3852 = -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 ... \r\n", "T00 ERR ... S = 84 Omega = +19.045930752231 eV lamdba = +65.11 nm = +24.8021 = +0.5401 = -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", + "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", "T00 ERR ... HOMO-8 -> LUMO+4 : 61.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 85 Omega = +19.094894470989 eV lamdba = +64.94 nm = +24.5918 = +0.2337 = -5.7306\r\n", - "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 ... 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 = +25.6091 = +0.7397 = -7.0293\r\n", @@ -4456,24 +4435,24 @@ "T00 ERR ... HOMO-11 -> LUMO+0 : 96.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 87 Omega = +19.374810351153 eV lamdba = +64.00 nm = +25.4658 = +1.0361 = -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 = +19.410446281934 eV lamdba = +63.88 nm = +25.0195 = +0.5873 = -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 = +25.1591 = +0.4968 = -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 ... S = 89 Omega = +19.519116513732 eV lamdba = +63.53 nm = +25.1591 = +0.4968 = -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 = +25.7890 = +0.2633 = -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 ... 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 = +19.812982932674 eV lamdba = +62.59 nm = +25.6717 = +0.5817 = -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 = +19.937306936556 eV lamdba = +62.19 nm = +25.9168 = +0.1874 = -6.1669\r\n", + "T00 ERR ... S = 92 Omega = +19.937306936555 eV lamdba = +62.19 nm = +25.9168 = +0.1874 = -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", @@ -4482,7 +4461,7 @@ "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 = +25.6566 = +0.1807 = -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 = +25.8790 = +0.4517 = -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", @@ -4490,27 +4469,27 @@ "T00 ERR ... S = 96 Omega = +20.218039740144 eV lamdba = +61.33 nm = +26.0618 = +0.5037 = -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 ... \r\n", - "T00 ERR ... S = 97 Omega = +20.515749852788 eV lamdba = +60.44 nm = +26.8380 = +0.3199 = -6.6422\r\n", + "T00 ERR ... S = 97 Omega = +20.515749852789 eV lamdba = +60.44 nm = +26.8380 = +0.3199 = -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 = +26.5521 = +0.6403 = -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 = +26.2491 = +0.6873 = -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 = +26.5955 = +0.2332 = -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 ... 2024-8-28 20:21:35 BSE calculation took 6.953831618 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:21:35 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-30 5:16:47 BSE calculation took 6.982118521 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:16:47 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 ... 2024-8-28 20:21:35 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:21:35 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-30 5:16:47 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:16:47 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -4546,10 +4525,10 @@ "execution_count": 23, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:21:35.371308Z", - "iopub.status.busy": "2024-08-28T20:21:35.371105Z", - "iopub.status.idle": "2024-08-28T20:21:35.449533Z", - "shell.execute_reply": "2024-08-28T20:21:35.449085Z" + "iopub.execute_input": "2024-08-30T05:16:47.600058Z", + "iopub.status.busy": "2024-08-30T05:16:47.599797Z", + "iopub.status.idle": "2024-08-30T05:16:47.682176Z", + "shell.execute_reply": "2024-08-30T05:16:47.681634Z" } }, "outputs": [], @@ -4596,10 +4575,10 @@ "execution_count": 24, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:21:35.453670Z", - "iopub.status.busy": "2024-08-28T20:21:35.452165Z", - "iopub.status.idle": "2024-08-28T20:21:35.760529Z", - "shell.execute_reply": "2024-08-28T20:21:35.760006Z" + "iopub.execute_input": "2024-08-30T05:16:47.685378Z", + "iopub.status.busy": "2024-08-30T05:16:47.685090Z", + "iopub.status.idle": "2024-08-30T05:16:48.004549Z", + "shell.execute_reply": "2024-08-30T05:16:48.003993Z" } }, "outputs": [], @@ -4617,16 +4596,16 @@ "execution_count": 25, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:21:35.763628Z", - "iopub.status.busy": "2024-08-28T20:21:35.762965Z", - "iopub.status.idle": "2024-08-28T20:21:35.913723Z", - "shell.execute_reply": "2024-08-28T20:21:35.913125Z" + "iopub.execute_input": "2024-08-30T05:16:48.007437Z", + "iopub.status.busy": "2024-08-30T05:16:48.007149Z", + "iopub.status.idle": "2024-08-30T05:16:48.175574Z", + "shell.execute_reply": "2024-08-30T05:16:48.174750Z" } }, "outputs": [ { "data": { - "image/png": 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", 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", "text/plain": [ "
" ] diff --git a/.doctrees/nbsphinx/xtp-tutorials/geometry_optimization.ipynb b/.doctrees/nbsphinx/xtp-tutorials/geometry_optimization.ipynb index 1c173176e..07d04ad42 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": "2024-08-28T20:21:38.260311Z", - "iopub.status.busy": "2024-08-28T20:21:38.260134Z", - "iopub.status.idle": "2024-08-28T20:21:38.760130Z", - "shell.execute_reply": "2024-08-28T20:21:38.759543Z" + "iopub.execute_input": "2024-08-30T05:16:50.761431Z", + "iopub.status.busy": "2024-08-30T05:16:50.761227Z", + "iopub.status.idle": "2024-08-30T05:16:51.287347Z", + "shell.execute_reply": "2024-08-30T05:16:51.286791Z" } }, "outputs": [], @@ -44,10 +44,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:21:38.763296Z", - "iopub.status.busy": "2024-08-28T20:21:38.763013Z", - "iopub.status.idle": "2024-08-28T20:21:38.774442Z", - "shell.execute_reply": "2024-08-28T20:21:38.773975Z" + "iopub.execute_input": "2024-08-30T05:16:51.290690Z", + "iopub.status.busy": "2024-08-30T05:16:51.290212Z", + "iopub.status.idle": "2024-08-30T05:16:51.301610Z", + "shell.execute_reply": "2024-08-30T05:16:51.301164Z" } }, "outputs": [], @@ -75,10 +75,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:21:38.777248Z", - "iopub.status.busy": "2024-08-28T20:21:38.776874Z", - "iopub.status.idle": "2024-08-28T20:21:38.782628Z", - "shell.execute_reply": "2024-08-28T20:21:38.782082Z" + "iopub.execute_input": "2024-08-30T05:16:51.304431Z", + "iopub.status.busy": "2024-08-30T05:16:51.304235Z", + "iopub.status.idle": "2024-08-30T05:16:51.310340Z", + "shell.execute_reply": "2024-08-30T05:16:51.309890Z" } }, "outputs": [], @@ -115,10 +115,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:21:38.785157Z", - "iopub.status.busy": "2024-08-28T20:21:38.784807Z", - "iopub.status.idle": "2024-08-28T20:22:24.401549Z", - "shell.execute_reply": "2024-08-28T20:22:24.400939Z" + "iopub.execute_input": "2024-08-30T05:16:51.312844Z", + "iopub.status.busy": "2024-08-30T05:16:51.312494Z", + "iopub.status.idle": "2024-08-30T05:17:37.678960Z", + "shell.execute_reply": "2024-08-30T05:17:37.678376Z" } }, "outputs": [ @@ -129,28 +129,25 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.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" + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -193,7 +190,14 @@ "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -205,6 +209,16 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -231,8 +245,8 @@ { "data": { "text/plain": [ - "array([[-3.50581786e-08, -3.51008111e-08, 3.19442265e-01],\n", - " [ 3.51079166e-08, 3.52216034e-08, -3.19442265e-01]])" + "array([[-3.50937057e-08, -3.51434437e-08, 3.19442265e-01],\n", + " [ 3.50723894e-08, 3.51150220e-08, -3.19442265e-01]])" ] }, "execution_count": 4, @@ -258,10 +272,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:22:24.404177Z", - "iopub.status.busy": "2024-08-28T20:22:24.403976Z", - "iopub.status.idle": "2024-08-28T20:31:33.618508Z", - "shell.execute_reply": "2024-08-28T20:31:33.617973Z" + "iopub.execute_input": "2024-08-30T05:17:37.681500Z", + "iopub.status.busy": "2024-08-30T05:17:37.681295Z", + "iopub.status.idle": "2024-08-30T05:26:53.936329Z", + "shell.execute_reply": "2024-08-30T05:26:53.935733Z" } }, "outputs": [ @@ -270,6 +284,20 @@ "output_type": "stream", "text": [ " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Step Time Energy fmax\n", + "GoodOldQuasiNewton: 0 05:17:41 -113.101204 0.3194\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" ] }, @@ -279,8 +307,7 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Step Time Energy fmax\n", - "GoodOldQuasiNewton: 0 20:22:28 -113.101204 0.3194\n" + "... ... Writing output to CO_summary.xml" ] }, { @@ -300,9 +327,6 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" ] }, @@ -313,15 +337,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -356,9 +380,6 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" ] }, @@ -370,16 +391,16 @@ "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "new radius 0.012247 \n" + "\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlnew radius 0.012247 \n" ] }, { @@ -400,7 +421,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.04277062912549338\n" + "Abs Gbar estimate 0.04277062913120152\n" ] }, { @@ -417,7 +438,7 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 1 20:23:17 -113.098913 0.3194\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 1 05:18:31 -113.098913 0.3194\n" ] }, { @@ -425,17 +446,14 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -445,9 +463,6 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" ] }, @@ -465,9 +480,7 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads" + "... ... Reading structure from CO.xyz" ] }, { @@ -475,17 +488,16 @@ "output_type": "stream", "text": [ "\n", - "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -517,15 +529,18 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\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" ] @@ -537,59 +552,62 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.09891342922353 -113.10120446793367\n" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "reject step\n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "new radius 0.006124 \n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlenergies -113.09891342922344 -113.10120446793371\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "eigenvalues 20.00 20.00 20.00 \n" + "reject step\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Corrected Newton step: abs(D) = 0.02 \n" + "new radius 0.006124 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.10842867545335763\n" + "eigenvalues 20.00 20.00 20.00 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "Corrected Newton step: abs(D) = 0.02 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 2 20:24:07 -113.100204 0.1650\n" + "Abs Gbar estimate 0.10842867546782847\n" ] }, { @@ -597,34 +615,20 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 2 05:19:22 -113.100204 0.1650\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\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" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -656,15 +660,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -676,6 +680,9 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" ] }, @@ -707,16 +714,16 @@ "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.10020359454828 -113.10120446793367\n" + "energies -113.10020359454823 -113.10120446793371\n" ] }, { @@ -751,7 +758,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.1525076980773868\n" + "Abs Gbar estimate 0.15250769809774037\n" ] }, { @@ -759,9 +766,16 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 3 20:24:59 -113.100741 0.1326\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 3 05:20:13 -113.100741 0.1326\n" ] }, { @@ -796,30 +810,24 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.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" + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -831,9 +839,6 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" ] }, @@ -867,84 +872,93 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.10074132944393 -113.10120446793367\n" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "reject step\n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "new radius 0.001531 \n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "eigenvalues 20.00 20.00 20.00 \n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlenergies -113.10074132944398 -113.10120446793371\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Corrected Newton step: abs(D) = 0.02 \n" + "reject step\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.17735970979806848\n" + "new radius 0.001531 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "eigenvalues 20.00 20.00 20.00 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 4 20:25:49 -113.100982 0.1157\n" + "Corrected Newton step: abs(D) = 0.02 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "Abs Gbar estimate 0.17735970982173882\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\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" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 4 05:21:04 -113.100982 0.1157\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\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" ] @@ -954,14 +968,10 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.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" ] @@ -973,6 +983,9 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" ] }, @@ -981,14 +994,7 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" @@ -1000,19 +1006,6 @@ "text": [ "\n", "... ... Saving data to CO.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" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -1033,27 +1026,27 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.10098236796557 -113.10120446793367\n" + "... ... Writing output to CO_summary.xmlenergies -113.10098236796563 -113.10120446793371\n" ] }, { @@ -1088,17 +1081,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.19048884059936005\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 5 20:26:39 -113.101096 0.1070\n" + "Abs Gbar estimate 0.19048884062478258\n" ] }, { @@ -1115,7 +1098,7 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 5 05:21:55 -113.101096 0.1070\n" ] }, { @@ -1146,17 +1129,14 @@ "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1198,14 +1178,14 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\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", @@ -1218,59 +1198,62 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.10109580257983 -113.10120446793367\n" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "reject step\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" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "new radius 0.000383 \n" + "energies -113.1010958025798 -113.10120446793371\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "eigenvalues 20.00 20.00 20.00 \n" + "reject step\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Corrected Newton step: abs(D) = 0.02 \n" + "new radius 0.000383 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.19722918724991323\n" + "eigenvalues 20.00 20.00 20.00 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "Corrected Newton step: abs(D) = 0.02 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 6 20:27:30 -113.101151 0.1026\n" + "Abs Gbar estimate 0.1972291872762353\n" ] }, { @@ -1280,10 +1263,7 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 6 05:22:46 -113.101151 0.1026\n" ] }, { @@ -1293,15 +1273,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1313,15 +1293,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1333,15 +1313,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1353,6 +1333,9 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" ] }, @@ -1363,6 +1346,9 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" ] }, @@ -1373,17 +1359,17 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.10115073499112 -113.10120446793367\n" + "... ... Writing output to CO_summary.xmlenergies -113.10115073499117 -113.10120446793371\n" ] }, { @@ -1397,14 +1383,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "Energy prediction factor 1.3134242789707993\n" + "Energy prediction factor 1.3134242789289698\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Force prediction factor 0.9871071542321169\n" + "Force prediction factor 0.9871071542304929\n" ] }, { @@ -1446,7 +1432,8 @@ "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { @@ -1454,9 +1441,8 @@ "output_type": "stream", "text": [ "\n", - "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 7 20:28:20 -113.101164 0.1004\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 7 05:23:37 -113.101164 0.1004\n" ] }, { @@ -1464,10 +1450,31 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Writing output to CO_summary.xml" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + " Using 2 threads\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1499,15 +1506,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1520,7 +1527,24 @@ "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1542,9 +1566,6 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" ] }, @@ -1555,7 +1576,7 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.10116369011213 -113.10115073499112\n" + "... ... Writing output to CO_summary.xmlenergies -113.10116369011205 -113.10115073499117\n" ] }, { @@ -1569,14 +1590,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "Energy prediction factor 0.9946121484361168\n" + "Energy prediction factor 0.9946121303287676\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Force prediction factor -188.69764592296977\n" + "Force prediction factor -188.69767385629805\n" ] }, { @@ -1611,7 +1632,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.019708724384922695\n" + "Abs Gbar estimate 0.01970872443140029\n" ] }, { @@ -1619,9 +1640,16 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 8 20:29:09 -113.101178 0.0998\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 8 05:24:27 -113.101178 0.0998\n" ] }, { @@ -1629,7 +1657,14 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1641,9 +1676,6 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" ] }, @@ -1652,9 +1684,6 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" ] }, @@ -1667,6 +1696,16 @@ "... ... Writing output to CO_summary.xml" ] }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" + ] + }, { "name": "stdout", "output_type": "stream", @@ -1675,14 +1714,17 @@ "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1694,15 +1736,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1734,7 +1776,7 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.10117777029024 -113.10116369011213\n" + "... ... Writing output to CO_summary.xmlenergies -113.10117777029018 -113.10116369011205\n" ] }, { @@ -1748,14 +1790,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "Energy prediction factor 3.652723756197851e-05\n" + "Energy prediction factor 3.652825996058873e-05\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Force prediction factor 0.0010674955609882744\n" + "Force prediction factor 0.0010677222361412\n" ] }, { @@ -1790,7 +1832,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.018835386963177325\n" + "Abs Gbar estimate 0.018835386890663882\n" ] }, { @@ -1807,7 +1849,7 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 9 20:29:59 -113.101231 0.0993\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 9 05:25:17 -113.101231 0.0993\n" ] }, { @@ -1824,17 +1866,14 @@ "text": [ "\n", "... ... Saving data to CO.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" + "... ... Writing output to CO_summary.xml Using 2 threads" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", + "\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" @@ -1845,9 +1884,6 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" ] }, @@ -1860,6 +1896,16 @@ "... ... Writing output to CO_summary.xml" ] }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" + ] + }, { "name": "stdout", "output_type": "stream", @@ -1911,16 +1957,26 @@ "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "energies -113.10123110034624 -113.10117777029024\n" + "\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlenergies -113.1012311003462 -113.10117777029018\n" ] }, { @@ -1934,14 +1990,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "Energy prediction factor 5.783959917815551e-05\n" + "Energy prediction factor 5.784281470888608e-05\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Force prediction factor 0.0024740795150204544\n" + "Force prediction factor 0.0024740275284250964\n" ] }, { @@ -1976,7 +2032,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.0156558113905628\n" + "Abs Gbar estimate 0.015655811291855427\n" ] }, { @@ -1986,7 +2042,7 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 10 20:30:48 -113.101425 0.0970\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 10 05:26:07 -113.101425 0.0970\n" ] }, { @@ -1994,7 +2050,14 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -2006,7 +2069,14 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Writing output to CO_summary.xml" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" @@ -2059,7 +2129,14 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Writing output to CO_summary.xml" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" @@ -2082,15 +2159,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] diff --git a/.doctrees/nbsphinx/xtp-tutorials/single_point.ipynb b/.doctrees/nbsphinx/xtp-tutorials/single_point.ipynb index 3701c26bf..5b01f8f1e 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": "2024-08-28T20:31:35.966749Z", - "iopub.status.busy": "2024-08-28T20:31:35.966315Z", - "iopub.status.idle": "2024-08-28T20:31:36.377603Z", - "shell.execute_reply": "2024-08-28T20:31:36.377008Z" + "iopub.execute_input": "2024-08-30T05:26:56.565773Z", + "iopub.status.busy": "2024-08-30T05:26:56.565552Z", + "iopub.status.idle": "2024-08-30T05:26:57.010479Z", + "shell.execute_reply": "2024-08-30T05:26:57.009782Z" } }, "outputs": [], @@ -42,10 +42,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:31:36.380600Z", - "iopub.status.busy": "2024-08-28T20:31:36.380214Z", - "iopub.status.idle": "2024-08-28T20:31:36.383830Z", - "shell.execute_reply": "2024-08-28T20:31:36.383205Z" + "iopub.execute_input": "2024-08-30T05:26:57.014563Z", + "iopub.status.busy": "2024-08-30T05:26:57.013780Z", + "iopub.status.idle": "2024-08-30T05:26:57.017721Z", + "shell.execute_reply": "2024-08-30T05:26:57.017076Z" } }, "outputs": [], @@ -69,10 +69,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:31:36.386260Z", - "iopub.status.busy": "2024-08-28T20:31:36.385938Z", - "iopub.status.idle": "2024-08-28T20:31:36.391283Z", - "shell.execute_reply": "2024-08-28T20:31:36.390853Z" + "iopub.execute_input": "2024-08-30T05:26:57.020590Z", + "iopub.status.busy": "2024-08-30T05:26:57.020198Z", + "iopub.status.idle": "2024-08-30T05:26:57.025770Z", + "shell.execute_reply": "2024-08-30T05:26:57.025312Z" } }, "outputs": [], @@ -94,10 +94,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:31:36.393572Z", - "iopub.status.busy": "2024-08-28T20:31:36.393378Z", - "iopub.status.idle": "2024-08-28T20:31:36.396201Z", - "shell.execute_reply": "2024-08-28T20:31:36.395580Z" + "iopub.execute_input": "2024-08-30T05:26:57.028382Z", + "iopub.status.busy": "2024-08-30T05:26:57.028195Z", + "iopub.status.idle": "2024-08-30T05:26:57.031209Z", + "shell.execute_reply": "2024-08-30T05:26:57.030413Z" } }, "outputs": [], @@ -118,10 +118,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:31:36.398988Z", - "iopub.status.busy": "2024-08-28T20:31:36.398548Z", - "iopub.status.idle": "2024-08-28T20:31:36.401480Z", - "shell.execute_reply": "2024-08-28T20:31:36.401021Z" + "iopub.execute_input": "2024-08-30T05:26:57.034056Z", + "iopub.status.busy": "2024-08-30T05:26:57.033516Z", + "iopub.status.idle": "2024-08-30T05:26:57.036896Z", + "shell.execute_reply": "2024-08-30T05:26:57.036273Z" } }, "outputs": [], @@ -143,10 +143,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:31:36.403832Z", - "iopub.status.busy": "2024-08-28T20:31:36.403516Z", - "iopub.status.idle": "2024-08-28T20:31:36.406244Z", - "shell.execute_reply": "2024-08-28T20:31:36.405601Z" + "iopub.execute_input": "2024-08-30T05:26:57.039736Z", + "iopub.status.busy": "2024-08-30T05:26:57.039336Z", + "iopub.status.idle": "2024-08-30T05:26:57.042325Z", + "shell.execute_reply": "2024-08-30T05:26:57.041665Z" } }, "outputs": [], @@ -166,10 +166,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:31:36.408670Z", - "iopub.status.busy": "2024-08-28T20:31:36.408250Z", - "iopub.status.idle": "2024-08-28T20:31:40.425908Z", - "shell.execute_reply": "2024-08-28T20:31:40.425288Z" + "iopub.execute_input": "2024-08-30T05:26:57.045148Z", + "iopub.status.busy": "2024-08-30T05:26:57.044754Z", + "iopub.status.idle": "2024-08-30T05:27:01.085906Z", + "shell.execute_reply": "2024-08-30T05:27:01.085250Z" } }, "outputs": [ @@ -186,7 +186,7 @@ { "data": { "text/plain": [ - "-113.0030460075142" + "-113.00304600751419" ] }, "execution_count": 7, @@ -212,10 +212,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:31:40.458767Z", - "iopub.status.busy": "2024-08-28T20:31:40.458139Z", - "iopub.status.idle": "2024-08-28T20:31:40.645430Z", - "shell.execute_reply": "2024-08-28T20:31:40.644728Z" + "iopub.execute_input": "2024-08-30T05:27:01.120677Z", + "iopub.status.busy": "2024-08-30T05:27:01.120138Z", + "iopub.status.idle": "2024-08-30T05:27:01.321167Z", + "shell.execute_reply": "2024-08-30T05:27:01.320486Z" } }, "outputs": [ diff --git a/.doctrees/nbsphinx/xtp-tutorials_QMMM_LAMMPS_59_0.png b/.doctrees/nbsphinx/xtp-tutorials_QMMM_LAMMPS_59_0.png index aaab56683..8fe802e51 100644 Binary files a/.doctrees/nbsphinx/xtp-tutorials_QMMM_LAMMPS_59_0.png and b/.doctrees/nbsphinx/xtp-tutorials_QMMM_LAMMPS_59_0.png differ diff --git a/.doctrees/tools/reference.doctree b/.doctrees/tools/reference.doctree index bba5c6fbc..e18959eb5 100644 Binary files a/.doctrees/tools/reference.doctree and b/.doctrees/tools/reference.doctree differ diff --git a/.doctrees/tools/votca_property.doctree b/.doctrees/tools/votca_property.doctree index 8eced9a40..e713e650c 100644 Binary files a/.doctrees/tools/votca_property.doctree and b/.doctrees/tools/votca_property.doctree differ diff --git a/.doctrees/xtp-tutorials/DFTGWBSE_ENERGY.doctree b/.doctrees/xtp-tutorials/DFTGWBSE_ENERGY.doctree index ede4f341a..8c16fc540 100644 Binary files a/.doctrees/xtp-tutorials/DFTGWBSE_ENERGY.doctree and b/.doctrees/xtp-tutorials/DFTGWBSE_ENERGY.doctree differ diff --git a/.doctrees/xtp-tutorials/LAMMPS_KMC.doctree b/.doctrees/xtp-tutorials/LAMMPS_KMC.doctree index 5e29680fd..736693aa1 100644 Binary files a/.doctrees/xtp-tutorials/LAMMPS_KMC.doctree and b/.doctrees/xtp-tutorials/LAMMPS_KMC.doctree differ diff --git a/.doctrees/xtp-tutorials/QMMM_GROMACS.doctree b/.doctrees/xtp-tutorials/QMMM_GROMACS.doctree index a2f703453..bcb006606 100644 Binary files a/.doctrees/xtp-tutorials/QMMM_GROMACS.doctree and b/.doctrees/xtp-tutorials/QMMM_GROMACS.doctree differ diff --git a/.doctrees/xtp-tutorials/QMMM_LAMMPS.doctree b/.doctrees/xtp-tutorials/QMMM_LAMMPS.doctree index 3bc6a5b7c..c9f356e10 100644 Binary files a/.doctrees/xtp-tutorials/QMMM_LAMMPS.doctree and b/.doctrees/xtp-tutorials/QMMM_LAMMPS.doctree differ diff --git a/.doctrees/xtp-tutorials/geometry_optimization.doctree b/.doctrees/xtp-tutorials/geometry_optimization.doctree index 3122edf07..b50e1ee7b 100644 Binary files a/.doctrees/xtp-tutorials/geometry_optimization.doctree and b/.doctrees/xtp-tutorials/geometry_optimization.doctree differ diff --git a/.doctrees/xtp-tutorials/single_point.doctree b/.doctrees/xtp-tutorials/single_point.doctree index 5c3150de1..5440b81cf 100644 Binary files a/.doctrees/xtp-tutorials/single_point.doctree and b/.doctrees/xtp-tutorials/single_point.doctree differ diff --git a/_images/xtp-tutorials_QMMM_LAMMPS_59_0.png b/_images/xtp-tutorials_QMMM_LAMMPS_59_0.png index aaab56683..8fe802e51 100644 Binary files a/_images/xtp-tutorials_QMMM_LAMMPS_59_0.png and b/_images/xtp-tutorials_QMMM_LAMMPS_59_0.png differ diff --git a/_sources/tools/votca_property.rst.txt b/_sources/tools/votca_property.rst.txt index 6ae4971b1..9ba856453 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 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16) +votca_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24) Helper for parsing XML files diff --git a/_sources/xtp-tutorials/DFTGWBSE_ENERGY.ipynb.txt b/_sources/xtp-tutorials/DFTGWBSE_ENERGY.ipynb.txt index 71875091c..c428efdb5 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": "2024-08-28T20:18:02.615783Z", - "iopub.status.busy": "2024-08-28T20:18:02.615574Z", - "iopub.status.idle": "2024-08-28T20:18:02.745601Z", - "shell.execute_reply": "2024-08-28T20:18:02.745056Z" + "iopub.execute_input": "2024-08-30T05:13:13.015593Z", + "iopub.status.busy": "2024-08-30T05:13:13.015215Z", + "iopub.status.idle": "2024-08-30T05:13:13.145407Z", + "shell.execute_reply": "2024-08-30T05:13:13.144841Z" } }, "outputs": [ @@ -61,7 +61,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Runs excitation/charge transport tools\r\n", "\r\n", @@ -111,10 +111,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:02.748683Z", - "iopub.status.busy": "2024-08-28T20:18:02.748291Z", - "iopub.status.idle": "2024-08-28T20:18:07.845471Z", - "shell.execute_reply": "2024-08-28T20:18:07.844880Z" + "iopub.execute_input": "2024-08-30T05:13:13.149027Z", + "iopub.status.busy": "2024-08-30T05:13:13.148366Z", + "iopub.status.idle": "2024-08-30T05:13:18.222663Z", + "shell.execute_reply": "2024-08-30T05:13:18.221921Z" } }, "outputs": [], @@ -142,10 +142,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:07.848639Z", - "iopub.status.busy": "2024-08-28T20:18:07.848431Z", - "iopub.status.idle": "2024-08-28T20:18:08.081845Z", - "shell.execute_reply": "2024-08-28T20:18:08.081302Z" + "iopub.execute_input": "2024-08-30T05:13:18.226516Z", + "iopub.status.busy": "2024-08-30T05:13:18.226293Z", + "iopub.status.idle": "2024-08-30T05:13:18.462425Z", + "shell.execute_reply": "2024-08-30T05:13:18.461841Z" } }, "outputs": [ @@ -175,10 +175,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:08.084892Z", - "iopub.status.busy": "2024-08-28T20:18:08.084413Z", - "iopub.status.idle": "2024-08-28T20:18:08.194877Z", - "shell.execute_reply": "2024-08-28T20:18:08.194372Z" + "iopub.execute_input": "2024-08-30T05:13:18.465724Z", + "iopub.status.busy": "2024-08-30T05:13:18.465500Z", + "iopub.status.idle": "2024-08-30T05:13:18.576959Z", + "shell.execute_reply": "2024-08-30T05:13:18.576376Z" } }, "outputs": [ @@ -222,10 +222,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:08.197917Z", - "iopub.status.busy": "2024-08-28T20:18:08.197426Z", - "iopub.status.idle": "2024-08-28T20:18:08.307384Z", - "shell.execute_reply": "2024-08-28T20:18:08.306822Z" + "iopub.execute_input": "2024-08-30T05:13:18.579955Z", + "iopub.status.busy": "2024-08-30T05:13:18.579765Z", + "iopub.status.idle": "2024-08-30T05:13:18.690643Z", + "shell.execute_reply": "2024-08-30T05:13:18.690034Z" } }, "outputs": [ @@ -254,10 +254,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:08.310010Z", - "iopub.status.busy": "2024-08-28T20:18:08.309633Z", - "iopub.status.idle": "2024-08-28T20:18:12.693449Z", - "shell.execute_reply": "2024-08-28T20:18:12.692851Z" + "iopub.execute_input": "2024-08-30T05:13:18.693229Z", + "iopub.status.busy": "2024-08-30T05:13:18.693038Z", + "iopub.status.idle": "2024-08-30T05:13:23.107087Z", + "shell.execute_reply": "2024-08-30T05:13:23.106485Z" } }, "outputs": [], @@ -285,10 +285,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:12.696630Z", - "iopub.status.busy": "2024-08-28T20:18:12.696424Z", - "iopub.status.idle": "2024-08-28T20:18:15.367600Z", - "shell.execute_reply": "2024-08-28T20:18:15.366964Z" + "iopub.execute_input": "2024-08-30T05:13:23.110305Z", + "iopub.status.busy": "2024-08-30T05:13:23.109974Z", + "iopub.status.idle": "2024-08-30T05:13:25.799097Z", + "shell.execute_reply": "2024-08-30T05:13:25.798417Z" } }, "outputs": [ @@ -303,7 +303,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing tool\r\n", "... partialcharges Evaluating tool\r\n", @@ -317,8 +317,8 @@ "output_type": "stream", "text": [ "\r\n", - "... ... 2024-8-28 20:18:12 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n", - "... ... 2024-8-28 20:18:12 Calculating ESP at CHELPG grid points" + "... ... 2024-8-30 5:13:23 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n", + "... ... 2024-8-30 5:13:23 Calculating ESP at CHELPG grid points" ] }, { @@ -326,14 +326,21 @@ "output_type": "stream", "text": [ "\r\n", - "... ... 2024-8-28 20:18:15 Netcharge constrained to 0\r\n", - "... ... Sum of fitted charges: 2.41786e-14\r\n", + "... ... 2024-8-30 5:13:25 Netcharge constrained to 0\r\n", + "... ... Sum of fitted charges: 2.4189e-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", "\t\t dx = +0.7278 dy = -0.4713 dz = +0.4706 |d|^2 = +0.9733\r\n", "... ... El Dipole from exact qm density [e*bohr]:\r\n", - "\t\t dx = +0.7620 dy = -0.4941 dz = +0.4932 |d|^2 = +1.0681\r\n", + "\t\t dx = +0.7620 dy = -0.4941 dz = +0.4932 |d|^2 = +1.0681" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", "... ... Written charges to methane.mps" ] } @@ -355,10 +362,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:15.370943Z", - "iopub.status.busy": "2024-08-28T20:18:15.370421Z", - "iopub.status.idle": "2024-08-28T20:18:15.505112Z", - "shell.execute_reply": "2024-08-28T20:18:15.504602Z" + "iopub.execute_input": "2024-08-30T05:13:25.802279Z", + "iopub.status.busy": "2024-08-30T05:13:25.802049Z", + "iopub.status.idle": "2024-08-30T05:13:25.937207Z", + "shell.execute_reply": "2024-08-30T05:13:25.936610Z" } }, "outputs": [ @@ -373,7 +380,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing tool\r\n", "... spectrum Evaluating tool\r\n", @@ -415,10 +422,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:15.508058Z", - "iopub.status.busy": "2024-08-28T20:18:15.507852Z", - "iopub.status.idle": "2024-08-28T20:18:17.302357Z", - "shell.execute_reply": "2024-08-28T20:18:17.301756Z" + "iopub.execute_input": "2024-08-30T05:13:25.940476Z", + "iopub.status.busy": "2024-08-30T05:13:25.940256Z", + "iopub.status.idle": "2024-08-30T05:13:27.715667Z", + "shell.execute_reply": "2024-08-30T05:13:27.715089Z" } }, "outputs": [ @@ -470,10 +477,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:17.305724Z", - "iopub.status.busy": "2024-08-28T20:18:17.305334Z", - "iopub.status.idle": "2024-08-28T20:18:18.347047Z", - "shell.execute_reply": "2024-08-28T20:18:18.346320Z" + "iopub.execute_input": "2024-08-30T05:13:27.719608Z", + "iopub.status.busy": "2024-08-30T05:13:27.719245Z", + "iopub.status.idle": "2024-08-30T05:13:28.777633Z", + "shell.execute_reply": "2024-08-30T05:13:28.777022Z" } }, "outputs": [ @@ -483,7 +490,7 @@ "text": [ "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n", "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n", - "/tmp/ipykernel_11585/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n", + "/tmp/ipykernel_11586/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n", " df = pd.read_table(\"methane_spectrum.dat\", comment=\"#\", sep='\\s+',names=columns)\n" ] }, diff --git a/_sources/xtp-tutorials/LAMMPS_KMC.ipynb.txt b/_sources/xtp-tutorials/LAMMPS_KMC.ipynb.txt index 3f8e875cb..3482f83b2 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": "2024-08-28T20:18:20.768352Z", - "iopub.status.busy": "2024-08-28T20:18:20.768168Z", - "iopub.status.idle": "2024-08-28T20:18:22.441303Z", - "shell.execute_reply": "2024-08-28T20:18:22.440687Z" + "iopub.execute_input": "2024-08-30T05:13:31.355503Z", + "iopub.status.busy": "2024-08-30T05:13:31.354974Z", + "iopub.status.idle": "2024-08-30T05:13:33.040792Z", + "shell.execute_reply": "2024-08-30T05:13:33.040169Z" } }, "outputs": [ @@ -46,15 +46,15 @@ "name": "stdout", "output_type": "stream", "text": [ - "Requirement already satisfied: seaborn in /usr/lib/python3.12/site-packages (0.13.2)\r\n", - "Requirement already satisfied: numpy!=1.24.0,>=1.20 in /usr/lib64/python3.12/site-packages (from seaborn) (1.26.4)\r\n", - "Requirement already satisfied: pandas>=1.2 in /usr/lib64/python3.12/site-packages (from seaborn) (2.2.1)\r\n" + "Requirement already satisfied: seaborn in /usr/lib/python3.12/site-packages (0.13.2)\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ + "Requirement already satisfied: numpy!=1.24.0,>=1.20 in /usr/lib64/python3.12/site-packages (from seaborn) (1.26.4)\r\n", + "Requirement already satisfied: pandas>=1.2 in /usr/lib64/python3.12/site-packages (from seaborn) (2.2.1)\r\n", "Requirement already satisfied: matplotlib!=3.6.1,>=3.4 in /usr/lib64/python3.12/site-packages (from seaborn) (3.8.4)\r\n", "Requirement already satisfied: contourpy>=1.0.1 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (1.2.0)\r\n", "Requirement already satisfied: cycler>=0.10 in /usr/lib/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (0.11.0)\r\n", @@ -108,10 +108,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:22.444829Z", - "iopub.status.busy": "2024-08-28T20:18:22.444464Z", - "iopub.status.idle": "2024-08-28T20:18:23.478924Z", - "shell.execute_reply": "2024-08-28T20:18:23.478396Z" + "iopub.execute_input": "2024-08-30T05:13:33.044166Z", + "iopub.status.busy": "2024-08-30T05:13:33.043829Z", + "iopub.status.idle": "2024-08-30T05:13:34.092783Z", + "shell.execute_reply": "2024-08-30T05:13:34.092139Z" } }, "outputs": [ @@ -126,7 +126,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... eanalyze\r\n", @@ -154,8 +154,7 @@ "output_type": "stream", "text": [ "\r\n", - "... ... excited state h\r\n", - "... ... excited state s" + "... ... excited state h" ] }, { @@ -163,6 +162,7 @@ "output_type": "stream", "text": [ "\r\n", + "... ... excited state s\r\n", "... ... excited state t" ] }, @@ -191,10 +191,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:23.481676Z", - "iopub.status.busy": "2024-08-28T20:18:23.481485Z", - "iopub.status.idle": "2024-08-28T20:18:23.592832Z", - "shell.execute_reply": "2024-08-28T20:18:23.592202Z" + "iopub.execute_input": "2024-08-30T05:13:34.095919Z", + "iopub.status.busy": "2024-08-30T05:13:34.095546Z", + "iopub.status.idle": "2024-08-30T05:13:34.207486Z", + "shell.execute_reply": "2024-08-30T05:13:34.206790Z" } }, "outputs": [ @@ -228,10 +228,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:23.595932Z", - "iopub.status.busy": "2024-08-28T20:18:23.595544Z", - "iopub.status.idle": "2024-08-28T20:18:24.641180Z", - "shell.execute_reply": "2024-08-28T20:18:24.640546Z" + "iopub.execute_input": "2024-08-30T05:13:34.210630Z", + "iopub.status.busy": "2024-08-30T05:13:34.210424Z", + "iopub.status.idle": "2024-08-30T05:13:35.299619Z", + "shell.execute_reply": "2024-08-30T05:13:35.298744Z" } }, "outputs": [ @@ -241,7 +241,7 @@ "text": [ "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n", "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n", - "/tmp/ipykernel_11626/2362228021.py:5: SyntaxWarning: invalid escape sequence '\\s'\n", + "/tmp/ipykernel_11627/2362228021.py:5: SyntaxWarning: invalid escape sequence '\\s'\n", " df = pd.read_table(\"eanalyze.pairhist_e.out\", comment=\"#\", sep='\\s+',names=columns, skiprows=2)\n" ] }, @@ -300,10 +300,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:24.644033Z", - "iopub.status.busy": "2024-08-28T20:18:24.643665Z", - "iopub.status.idle": "2024-08-28T20:18:25.550687Z", - "shell.execute_reply": "2024-08-28T20:18:25.550006Z" + "iopub.execute_input": "2024-08-30T05:13:35.302611Z", + "iopub.status.busy": "2024-08-30T05:13:35.302173Z", + "iopub.status.idle": "2024-08-30T05:13:36.225816Z", + "shell.execute_reply": "2024-08-30T05:13:36.225200Z" } }, "outputs": [ @@ -318,7 +318,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... ianalyze\r\n", @@ -358,10 +358,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:25.553630Z", - "iopub.status.busy": "2024-08-28T20:18:25.553413Z", - "iopub.status.idle": "2024-08-28T20:18:25.726365Z", - "shell.execute_reply": "2024-08-28T20:18:25.725790Z" + "iopub.execute_input": "2024-08-30T05:13:36.229321Z", + "iopub.status.busy": "2024-08-30T05:13:36.228894Z", + "iopub.status.idle": "2024-08-30T05:13:36.403578Z", + "shell.execute_reply": "2024-08-30T05:13:36.402833Z" } }, "outputs": [ @@ -371,7 +371,7 @@ "text": [ "<>:2: SyntaxWarning: invalid escape sequence '\\s'\n", "<>:2: SyntaxWarning: invalid escape sequence '\\s'\n", - "/tmp/ipykernel_11626/886975016.py:2: SyntaxWarning: invalid escape sequence '\\s'\n", + "/tmp/ipykernel_11627/886975016.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", @@ -421,10 +421,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:25.728849Z", - "iopub.status.busy": "2024-08-28T20:18:25.728650Z", - "iopub.status.idle": "2024-08-28T20:18:26.611320Z", - "shell.execute_reply": "2024-08-28T20:18:26.610773Z" + "iopub.execute_input": "2024-08-30T05:13:36.406439Z", + "iopub.status.busy": "2024-08-30T05:13:36.406053Z", + "iopub.status.idle": "2024-08-30T05:13:37.311136Z", + "shell.execute_reply": "2024-08-30T05:13:37.310518Z" } }, "outputs": [ @@ -439,7 +439,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... kmcmultiple\r\n", @@ -453,16 +453,15 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n", - "... kmcmultiple\r\n", - " Using 1 threads" + ".... \r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\r\n", + "... kmcmultiple\r\n", + " Using 1 threads\r\n", " ... \r\n", "-----------------------------------\r\n", " KMC FOR MULTIPLE CHARGES\r\n", diff --git a/_sources/xtp-tutorials/QMMM_GROMACS.ipynb.txt b/_sources/xtp-tutorials/QMMM_GROMACS.ipynb.txt index 45990b1d2..dcae165b9 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": "2024-08-28T20:18:29.043114Z", - "iopub.status.busy": "2024-08-28T20:18:29.042933Z", - "iopub.status.idle": "2024-08-28T20:18:29.172241Z", - "shell.execute_reply": "2024-08-28T20:18:29.171704Z" + "iopub.execute_input": "2024-08-30T05:13:39.938198Z", + "iopub.status.busy": "2024-08-30T05:13:39.938003Z", + "iopub.status.idle": "2024-08-30T05:13:40.068572Z", + "shell.execute_reply": "2024-08-30T05:13:40.067906Z" } }, "outputs": [ @@ -61,7 +61,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Runs excitation/charge transport tools\r\n", "\r\n", @@ -117,10 +117,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:29.175448Z", - "iopub.status.busy": "2024-08-28T20:18:29.175075Z", - "iopub.status.idle": "2024-08-28T20:18:29.285620Z", - "shell.execute_reply": "2024-08-28T20:18:29.284967Z" + "iopub.execute_input": "2024-08-30T05:13:40.072020Z", + "iopub.status.busy": "2024-08-30T05:13:40.071789Z", + "iopub.status.idle": "2024-08-30T05:13:40.182905Z", + "shell.execute_reply": "2024-08-30T05:13:40.182161Z" } }, "outputs": [], @@ -147,10 +147,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:29.288834Z", - "iopub.status.busy": "2024-08-28T20:18:29.288306Z", - "iopub.status.idle": "2024-08-28T20:18:30.472293Z", - "shell.execute_reply": "2024-08-28T20:18:30.471631Z" + "iopub.execute_input": "2024-08-30T05:13:40.186361Z", + "iopub.status.busy": "2024-08-30T05:13:40.185953Z", + "iopub.status.idle": "2024-08-30T05:13:41.394073Z", + "shell.execute_reply": "2024-08-30T05:13:41.393407Z" } }, "outputs": [ @@ -165,7 +165,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_map, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_map, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\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" @@ -213,10 +213,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:30.475408Z", - "iopub.status.busy": "2024-08-28T20:18:30.475006Z", - "iopub.status.idle": "2024-08-28T20:18:31.554223Z", - "shell.execute_reply": "2024-08-28T20:18:31.553570Z" + "iopub.execute_input": "2024-08-30T05:13:41.397669Z", + "iopub.status.busy": "2024-08-30T05:13:41.397259Z", + "iopub.status.idle": "2024-08-30T05:13:42.498510Z", + "shell.execute_reply": "2024-08-30T05:13:42.497822Z" } }, "outputs": [ @@ -231,7 +231,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... mapchecker\r\n", @@ -245,13 +245,7 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ + ".... \r\n", "... mapchecker\r\n", " Using 1 threads\r\n", "Writing segments to md_segments_step_0.pdb\r\n", @@ -310,10 +304,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:31.557435Z", - "iopub.status.busy": "2024-08-28T20:18:31.557046Z", - "iopub.status.idle": "2024-08-28T20:18:33.150057Z", - "shell.execute_reply": "2024-08-28T20:18:33.149385Z" + "iopub.execute_input": "2024-08-30T05:13:42.502049Z", + "iopub.status.busy": "2024-08-30T05:13:42.501554Z", + "iopub.status.idle": "2024-08-30T05:13:43.753016Z", + "shell.execute_reply": "2024-08-30T05:13:43.752370Z" } }, "outputs": [ @@ -328,7 +322,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... neighborlist\r\n", @@ -350,14 +344,14 @@ " ... ... Evaluating \r\n", "0% 10 20 30 40 50 60 70 80 90 100%\r\n", "|----|----|----|----|----|----|----|----|----|----|\r\n", - "**********************************************" + "************************" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "*****\r\n", + "***************************\r\n", "\r\n", " ... ... Created 21093 direct pairs.\r\n", " ... ... Determining classical pairs \r\n", @@ -390,10 +384,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:33.153253Z", - "iopub.status.busy": "2024-08-28T20:18:33.152862Z", - "iopub.status.idle": "2024-08-28T20:18:34.389190Z", - "shell.execute_reply": "2024-08-28T20:18:34.388570Z" + "iopub.execute_input": "2024-08-30T05:13:43.756056Z", + "iopub.status.busy": "2024-08-30T05:13:43.755841Z", + "iopub.status.idle": "2024-08-30T05:13:45.017559Z", + "shell.execute_reply": "2024-08-30T05:13:45.016879Z" } }, "outputs": [ @@ -408,7 +402,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... einternal\r\n", @@ -462,10 +456,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:34.392256Z", - "iopub.status.busy": "2024-08-28T20:18:34.391883Z", - "iopub.status.idle": "2024-08-28T20:18:35.293764Z", - "shell.execute_reply": "2024-08-28T20:18:35.293178Z" + "iopub.execute_input": "2024-08-30T05:13:45.020928Z", + "iopub.status.busy": "2024-08-30T05:13:45.020710Z", + "iopub.status.idle": "2024-08-30T05:13:45.935038Z", + "shell.execute_reply": "2024-08-30T05:13:45.934436Z" } }, "outputs": [ @@ -480,7 +474,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -566,10 +560,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:35.297005Z", - "iopub.status.busy": "2024-08-28T20:18:35.296800Z", - "iopub.status.idle": "2024-08-28T20:18:35.865039Z", - "shell.execute_reply": "2024-08-28T20:18:35.864345Z" + "iopub.execute_input": "2024-08-30T05:13:45.938265Z", + "iopub.status.busy": "2024-08-30T05:13:45.938049Z", + "iopub.status.idle": "2024-08-30T05:13:46.512374Z", + "shell.execute_reply": "2024-08-30T05:13:46.511650Z" } }, "outputs": [], @@ -593,10 +587,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:35.868131Z", - "iopub.status.busy": "2024-08-28T20:18:35.867941Z", - "iopub.status.idle": "2024-08-28T20:18:39.394883Z", - "shell.execute_reply": "2024-08-28T20:18:39.394338Z" + "iopub.execute_input": "2024-08-30T05:13:46.515891Z", + "iopub.status.busy": "2024-08-30T05:13:46.515470Z", + "iopub.status.idle": "2024-08-30T05:13:50.165036Z", + "shell.execute_reply": "2024-08-30T05:13:50.164479Z" } }, "outputs": [ @@ -611,7 +605,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -629,7 +623,13 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n", + ".... \r\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ "... qmmm \r\n", "MST ERR Job file = 'qmmm_mm_jobs.xml', cache size = 8\r\n", "MST ERR Initialize jobs from qmmm_mm_jobs.xml" @@ -640,8 +640,7 @@ "output_type": "stream", "text": [ "\r\n", - "MST ERR Registered 4000 jobs.\r\n", - "T00 ERR ... Requesting next job" + "MST ERR Registered 4000 jobs." ] }, { @@ -649,7 +648,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Assign jobs from stack" + "T00 ERR ... Requesting next job" ] }, { @@ -657,7 +656,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Next job: ID = 0=> [ 0%] " + "T00 ERR ... Assign jobs from stack" ] }, { @@ -665,21 +664,22 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", "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 ... 2024-8-28 20:18:37 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-28 20:18:37 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:18:37 CG: #iterations: 6, estimated error: 1.68317e-05\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-30 5:13:47 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:13:47 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 ... 2024-8-28 20:18:37 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-30 5:13:47 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -694,12 +694,18 @@ "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 ... 2024-8-28 20:18:37 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-28 20:18:37 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Starting Solving for classical polarization with 255 degrees of freedom." + "T00 ERR ... 2024-8-30 5:13:47 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-30 5:13:47 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:13:47 CG: #iterations: 25, estimated error: 3.558134416e-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 ... 2024-8-30 5:13:47 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -707,12 +713,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:18:37 CG: #iterations: 25, estimated error: 3.558546222e-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 ... 2024-8-28 20:18:37 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... Reporting job results\r\n", + "\r\n", + "T00 ERR ... Requesting next job\r\n", + "T00 ERR ... Next job: ID = 2" ] }, { @@ -720,25 +724,21 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Reporting job results\r\n", - "\r\n", - "T00 ERR ... Requesting next job\r\n", - "T00 ERR ... Next job: ID = 2\r\n", "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 ... 2024-8-28 20:18:37 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-28 20:18:37 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:18:37 CG: #iterations: 6, estimated error: 1.527283514e-05\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-30 5:13:47 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:13:47 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 ... 2024-8-28 20:18:37 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-30 5:13:47 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -753,7 +753,11 @@ "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 ... 2024-8-28 20:18:37 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb" + "T00 ERR ... 2024-8-30 5:13:47 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-30 5:13:47 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Evaluating interaction between polarregion 0 and staticregion 1" ] }, { @@ -761,17 +765,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-28 20:18:37 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:18:37 CG: #iterations: 6, estimated error: 2.170495882e-05\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Starting Solving for classical polarization with 255 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:13:47 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 ... 2024-8-28 20:18:37 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:18:37 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-30 5:13:47 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:13:47 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -828,7 +828,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -846,7 +846,13 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n", + ".... \r\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ "... qmmm " ] }, @@ -890,10 +896,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:39.397779Z", - "iopub.status.busy": "2024-08-28T20:18:39.397399Z", - "iopub.status.idle": "2024-08-28T20:18:40.304225Z", - "shell.execute_reply": "2024-08-28T20:18:40.303581Z" + "iopub.execute_input": "2024-08-30T05:13:50.167979Z", + "iopub.status.busy": "2024-08-30T05:13:50.167777Z", + "iopub.status.idle": "2024-08-30T05:13:51.096480Z", + "shell.execute_reply": "2024-08-30T05:13:51.095784Z" } }, "outputs": [ @@ -908,7 +914,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... eanalyze\r\n", @@ -934,8 +940,7 @@ "... ... Short-listed 1000 segments (pattern='*')\r\n", "... ... ... NOTE Statistics of site energies and spatial correlations thereof are based on the short-listed segments only. \r\n", "... ... ... Statistics of site-energy differences operate on the full list.\r\n", - "... ... excited state e\r\n", - "... ... excited state h" + "... ... excited state e" ] }, { @@ -943,7 +948,7 @@ "output_type": "stream", "text": [ "\r\n", - "... ... excited state s" + "... ... excited state h" ] }, { @@ -951,7 +956,7 @@ "output_type": "stream", "text": [ "\r\n", - "... ... excited state t" + "... ... excited state s" ] }, { @@ -959,6 +964,7 @@ "output_type": "stream", "text": [ "\r\n", + "... ... excited state t\r\n", "Changes have not been written to state file.\r\n" ] } @@ -979,10 +985,10 @@ "execution_count": 11, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:40.306975Z", - "iopub.status.busy": "2024-08-28T20:18:40.306772Z", - "iopub.status.idle": "2024-08-28T20:18:40.417758Z", - "shell.execute_reply": "2024-08-28T20:18:40.417265Z" + "iopub.execute_input": "2024-08-30T05:13:51.100017Z", + "iopub.status.busy": "2024-08-30T05:13:51.099491Z", + "iopub.status.idle": "2024-08-30T05:13:51.211354Z", + "shell.execute_reply": "2024-08-30T05:13:51.210786Z" } }, "outputs": [ @@ -1016,10 +1022,10 @@ "execution_count": 12, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:40.420296Z", - "iopub.status.busy": "2024-08-28T20:18:40.420114Z", - "iopub.status.idle": "2024-08-28T20:18:40.530354Z", - "shell.execute_reply": "2024-08-28T20:18:40.529838Z" + "iopub.execute_input": "2024-08-30T05:13:51.214706Z", + "iopub.status.busy": "2024-08-30T05:13:51.214227Z", + "iopub.status.idle": "2024-08-30T05:13:51.326018Z", + "shell.execute_reply": "2024-08-30T05:13:51.325355Z" } }, "outputs": [ @@ -1072,10 +1078,10 @@ "execution_count": 13, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:40.533294Z", - "iopub.status.busy": "2024-08-28T20:18:40.532918Z", - "iopub.status.idle": "2024-08-28T20:18:41.638202Z", - "shell.execute_reply": "2024-08-28T20:18:41.637541Z" + "iopub.execute_input": "2024-08-30T05:13:51.329844Z", + "iopub.status.busy": "2024-08-30T05:13:51.329375Z", + "iopub.status.idle": "2024-08-30T05:13:52.457278Z", + "shell.execute_reply": "2024-08-30T05:13:52.456559Z" } }, "outputs": [ @@ -1090,7 +1096,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", @@ -1108,16 +1114,15 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n", - "... eqm \r\n", - "... ... Writing job file: eqm.jobs" + ".... \r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " with 1000 jobs\r\n", + "... eqm \r\n", + "... ... Writing job file: eqm.jobs with 1000 jobs\r\n", "Changes have not been written to state file.\r\n" ] } @@ -1141,10 +1146,10 @@ "execution_count": 14, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:41.641067Z", - "iopub.status.busy": "2024-08-28T20:18:41.640867Z", - "iopub.status.idle": "2024-08-28T20:18:48.929461Z", - "shell.execute_reply": "2024-08-28T20:18:48.928943Z" + "iopub.execute_input": "2024-08-30T05:13:52.460409Z", + "iopub.status.busy": "2024-08-30T05:13:52.460185Z", + "iopub.status.idle": "2024-08-30T05:13:59.774726Z", + "shell.execute_reply": "2024-08-30T05:13:59.774166Z" } }, "outputs": [ @@ -1159,7 +1164,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", @@ -1177,17 +1182,16 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n", - "... eqm \r\n", - "MST ERR Job file = 'eqm.jobs', cache size = 1\r\n", - "MST ERR Initialize jobs from eqm.jobs" + ".... \r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\r\n", + "... eqm \r\n", + "MST ERR Job file = 'eqm.jobs', cache size = 1\r\n", + "MST ERR Initialize jobs from eqm.jobs\r\n", "MST ERR Registered 1000 jobs.\r\n", "T00 ERR ... Requesting next job" ] @@ -1199,7 +1203,7 @@ "\r\n", "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2024-8-28 20:18:42 Evaluating site 0\r\n", + "T00 ERR ... 2024-8-30 5:13:53 Evaluating site 0\r\n", "T00 ERR ... Running DFT" ] }, @@ -1225,8 +1229,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:18:44 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08\r\n", - "T00 ERR ... 2024-8-28 20:18:44 Calculating ESP at CHELPG grid points" + "T00 ERR ... 2024-8-30 5:13:55 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08\r\n", + "T00 ERR ... 2024-8-30 5:13:55 Calculating ESP at CHELPG grid points" ] }, { @@ -1234,8 +1238,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:18:45 Netcharge constrained to -0\r\n", - "T00 ERR ... Sum of fitted charges: -8.32667e-17\r\n", + "T00 ERR ... 2024-8-30 5:13:56 Netcharge constrained to -0\r\n", + "T00 ERR ... Sum of fitted charges: -5.55112e-17\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", @@ -1243,7 +1247,7 @@ "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 ... 2024-8-28 20:18:45 Finished evaluating site 0\r\n", + "T00 ERR ... 2024-8-30 5:13:56 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", @@ -1257,7 +1261,7 @@ "\r\n", "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Next job: ID = 1\r\n", - "T00 ERR ... 2024-8-28 20:18:45 Evaluating site 1\r\n", + "T00 ERR ... 2024-8-30 5:13:56 Evaluating site 1\r\n", "T00 ERR ... Running DFT" ] }, @@ -1283,8 +1287,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:18:47 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n", - "T00 ERR ... 2024-8-28 20:18:47 Calculating ESP at CHELPG grid points" + "T00 ERR ... 2024-8-30 5:13:58 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n", + "T00 ERR ... 2024-8-30 5:13:58 Calculating ESP at CHELPG grid points" ] }, { @@ -1292,8 +1296,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:18:48 Netcharge constrained to -0\r\n", - "T00 ERR ... Sum of fitted charges: -1.66533e-16\r\n", + "T00 ERR ... 2024-8-30 5:13:59 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", "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n", @@ -1301,11 +1305,12 @@ "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 ... 2024-8-28 20:18:48 Finished evaluating site 1\r\n", + "T00 ERR ... 2024-8-30 5:13:59 Finished evaluating site 1\r\n", "T00 ERR ... Saving data to molecule_1.orb\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", - "T00 ERR ... Requesting next job" + "T00 ERR ... Requesting next job\r\n", + "T00 ERR ... Assign jobs from stack" ] }, { @@ -1313,7 +1318,6 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Assign jobs from stack\r\n", "T00 ERR ... Sync did not yield any new jobs.\r\n", "T00 ERR ... Next job: ID = - (none available)\r\n", "MST ERR Assign jobs from stack" @@ -1359,10 +1363,10 @@ "execution_count": 15, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:48.932723Z", - "iopub.status.busy": "2024-08-28T20:18:48.932138Z", - "iopub.status.idle": "2024-08-28T20:18:49.043038Z", - "shell.execute_reply": "2024-08-28T20:18:49.042564Z" + "iopub.execute_input": "2024-08-30T05:13:59.777979Z", + "iopub.status.busy": "2024-08-30T05:13:59.777768Z", + "iopub.status.idle": "2024-08-30T05:13:59.889233Z", + "shell.execute_reply": "2024-08-30T05:13:59.888522Z" } }, "outputs": [ @@ -1415,10 +1419,10 @@ "execution_count": 16, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:49.045667Z", - "iopub.status.busy": "2024-08-28T20:18:49.045327Z", - "iopub.status.idle": "2024-08-28T20:18:50.004859Z", - "shell.execute_reply": "2024-08-28T20:18:50.004349Z" + "iopub.execute_input": "2024-08-30T05:13:59.892672Z", + "iopub.status.busy": "2024-08-30T05:13:59.892272Z", + "iopub.status.idle": "2024-08-30T05:14:00.865058Z", + "shell.execute_reply": "2024-08-30T05:14:00.864503Z" } }, "outputs": [ @@ -1433,7 +1437,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1482,10 +1486,10 @@ "execution_count": 17, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:50.007557Z", - "iopub.status.busy": "2024-08-28T20:18:50.007356Z", - "iopub.status.idle": "2024-08-28T20:18:50.253330Z", - "shell.execute_reply": "2024-08-28T20:18:50.252722Z" + "iopub.execute_input": "2024-08-30T05:14:00.868226Z", + "iopub.status.busy": "2024-08-30T05:14:00.868005Z", + "iopub.status.idle": "2024-08-30T05:14:01.116734Z", + "shell.execute_reply": "2024-08-30T05:14:01.116115Z" } }, "outputs": [], @@ -1506,10 +1510,10 @@ "execution_count": 18, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:50.255938Z", - "iopub.status.busy": "2024-08-28T20:18:50.255743Z", - "iopub.status.idle": "2024-08-28T20:18:56.072105Z", - "shell.execute_reply": "2024-08-28T20:18:56.071508Z" + "iopub.execute_input": "2024-08-30T05:14:01.119993Z", + "iopub.status.busy": "2024-08-30T05:14:01.119776Z", + "iopub.status.idle": "2024-08-30T05:14:06.971764Z", + "shell.execute_reply": "2024-08-30T05:14:06.971194Z" } }, "outputs": [ @@ -1524,7 +1528,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1571,7 +1575,7 @@ "text": [ "\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2024-8-28 20:18:51 Evaluating pair 0 [0:1] out of 21093\r\n", + "T00 ERR ... 2024-8-30 5:14:2 Evaluating pair 0 [0:1] out of 21093\r\n", "T00 ERR ... Running DFT" ] }, @@ -1583,7 +1587,14 @@ "T00 ERR ... Calculating electronic couplings\r\n", "T00 ERR ... ======WARNING=======\r\n", " Coordinates of monomer and dimer atoms do not agree\r\n", - "T00 ERR ... Levels:Basis A[2:17] B[2:17]\r\n", + "T00 ERR ... Levels:Basis A[2:17] B[2:17]" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", "T00 ERR ... Done with electronic couplings\r\n", "T00 ERR ... Running GWBSE" ] @@ -1601,7 +1612,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:18:54 Finished evaluating pair 0:1\r\n", + "T00 ERR ... 2024-8-30 5:14:5 Finished evaluating pair 0:1\r\n", "T00 ERR ... Orb file is not saved according to options \r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -1658,10 +1669,10 @@ "execution_count": 19, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:56.074853Z", - "iopub.status.busy": "2024-08-28T20:18:56.074654Z", - "iopub.status.idle": "2024-08-28T20:18:57.478566Z", - "shell.execute_reply": "2024-08-28T20:18:57.477913Z" + "iopub.execute_input": "2024-08-30T05:14:06.974748Z", + "iopub.status.busy": "2024-08-30T05:14:06.974536Z", + "iopub.status.idle": "2024-08-30T05:14:08.414478Z", + "shell.execute_reply": "2024-08-30T05:14:08.413801Z" } }, "outputs": [ @@ -1676,7 +1687,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1746,10 +1757,10 @@ "execution_count": 20, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:57.481721Z", - "iopub.status.busy": "2024-08-28T20:18:57.481536Z", - "iopub.status.idle": "2024-08-28T20:18:58.429488Z", - "shell.execute_reply": "2024-08-28T20:18:58.428964Z" + "iopub.execute_input": "2024-08-30T05:14:08.418141Z", + "iopub.status.busy": "2024-08-30T05:14:08.417626Z", + "iopub.status.idle": "2024-08-30T05:14:09.387461Z", + "shell.execute_reply": "2024-08-30T05:14:09.386900Z" } }, "outputs": [ @@ -1764,7 +1775,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... iexcitoncl\r\n", @@ -1782,13 +1793,7 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ + ".... \r\n", "... iexcitoncl \r\n", "... ... Writing job file exciton.jobs" ] @@ -1812,10 +1817,10 @@ "execution_count": 21, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:58.432069Z", - "iopub.status.busy": "2024-08-28T20:18:58.431882Z", - "iopub.status.idle": "2024-08-28T20:18:58.542699Z", - "shell.execute_reply": "2024-08-28T20:18:58.542195Z" + "iopub.execute_input": "2024-08-30T05:14:09.390599Z", + "iopub.status.busy": "2024-08-30T05:14:09.390231Z", + "iopub.status.idle": "2024-08-30T05:14:09.501782Z", + "shell.execute_reply": "2024-08-30T05:14:09.501163Z" } }, "outputs": [ @@ -1857,10 +1862,10 @@ "execution_count": 22, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:58.545735Z", - "iopub.status.busy": "2024-08-28T20:18:58.545353Z", - "iopub.status.idle": "2024-08-28T20:19:01.143649Z", - "shell.execute_reply": "2024-08-28T20:19:01.143136Z" + "iopub.execute_input": "2024-08-30T05:14:09.505162Z", + "iopub.status.busy": "2024-08-30T05:14:09.504777Z", + "iopub.status.idle": "2024-08-30T05:14:12.160227Z", + "shell.execute_reply": "2024-08-30T05:14:12.159598Z" } }, "outputs": [ @@ -1875,7 +1880,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... iexcitoncl\r\n", @@ -1893,13 +1898,7 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ + ".... \r\n", "... iexcitoncl \r\n", "MST ERR Job file = 'exciton.jobs', cache size = 8\r\n", "MST ERR Initialize jobs from exciton.jobs" @@ -1928,7 +1927,7 @@ "text": [ "\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2024-8-28 20:19:0 Evaluating pair 0 [0:2]\r\n", + "T00 ERR ... 2024-8-30 5:14:11 Evaluating pair 0 [0:2]\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job" @@ -1979,10 +1978,10 @@ "execution_count": 23, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:19:01.146282Z", - "iopub.status.busy": "2024-08-28T20:19:01.146063Z", - "iopub.status.idle": "2024-08-28T20:19:02.598811Z", - "shell.execute_reply": "2024-08-28T20:19:02.598194Z" + "iopub.execute_input": "2024-08-30T05:14:12.163022Z", + "iopub.status.busy": "2024-08-30T05:14:12.162788Z", + "iopub.status.idle": "2024-08-30T05:14:13.678769Z", + "shell.execute_reply": "2024-08-30T05:14:13.678094Z" } }, "outputs": [ @@ -1997,7 +1996,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... iexcitoncl\r\n", @@ -2015,7 +2014,13 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n", + ".... \r\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ "... iexcitoncl " ] }, @@ -2024,7 +2029,13 @@ "output_type": "stream", "text": [ "\r\n", - " ERROR Neighborlist size 21093\r\n", + " ERROR Neighborlist size 21093\r\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ " ERROR Pairs in jobfile [total:updated:incomplete] 8586:1:8585\r\n" ] }, @@ -2054,10 +2065,10 @@ "execution_count": 24, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:19:02.602059Z", - "iopub.status.busy": "2024-08-28T20:19:02.601869Z", - "iopub.status.idle": "2024-08-28T20:19:03.384715Z", - "shell.execute_reply": "2024-08-28T20:19:03.384188Z" + "iopub.execute_input": "2024-08-30T05:14:13.682351Z", + "iopub.status.busy": "2024-08-30T05:14:13.681869Z", + "iopub.status.idle": "2024-08-30T05:14:14.482872Z", + "shell.execute_reply": "2024-08-30T05:14:14.482177Z" } }, "outputs": [ @@ -2072,7 +2083,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... ianalyze\r\n", @@ -2125,10 +2136,10 @@ "execution_count": 25, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:19:03.387755Z", - "iopub.status.busy": "2024-08-28T20:19:03.387361Z", - "iopub.status.idle": "2024-08-28T20:19:03.498400Z", - "shell.execute_reply": "2024-08-28T20:19:03.497757Z" + "iopub.execute_input": "2024-08-30T05:14:14.486349Z", + "iopub.status.busy": "2024-08-30T05:14:14.485937Z", + "iopub.status.idle": "2024-08-30T05:14:14.597323Z", + "shell.execute_reply": "2024-08-30T05:14:14.596751Z" } }, "outputs": [ @@ -2199,10 +2210,10 @@ "execution_count": 26, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:19:03.501147Z", - "iopub.status.busy": "2024-08-28T20:19:03.500756Z", - "iopub.status.idle": "2024-08-28T20:19:04.384236Z", - "shell.execute_reply": "2024-08-28T20:19:04.383647Z" + "iopub.execute_input": "2024-08-30T05:14:14.600352Z", + "iopub.status.busy": "2024-08-30T05:14:14.599938Z", + "iopub.status.idle": "2024-08-30T05:14:15.503572Z", + "shell.execute_reply": "2024-08-30T05:14:15.502896Z" } }, "outputs": [ @@ -2217,7 +2228,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -2272,10 +2283,10 @@ "execution_count": 27, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:19:04.387436Z", - "iopub.status.busy": "2024-08-28T20:19:04.387058Z", - "iopub.status.idle": "2024-08-28T20:19:44.651029Z", - "shell.execute_reply": "2024-08-28T20:19:44.650400Z" + "iopub.execute_input": "2024-08-30T05:14:15.507038Z", + "iopub.status.busy": "2024-08-30T05:14:15.506625Z", + "iopub.status.idle": "2024-08-30T05:14:56.012879Z", + "shell.execute_reply": "2024-08-30T05:14:56.012183Z" } }, "outputs": [ @@ -2290,7 +2301,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -2308,13 +2319,7 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ + ".... \r\n", "... qmmm \r\n", "MST ERR Job file = 'qmmm_jobs.xml', cache size = 8\r\n", "MST ERR Initialize jobs from qmmm_jobs.xml" @@ -2342,38 +2347,38 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", + "T00 ERR ... Next job: ID = 0=> [ 0%] " + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", "T00 ERR ... Regions created\r\n", - "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -1.40057e+14\r\n", + "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -1.40064e+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 ... 2024-8-28 20:19:5 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n", - "T00 ERR ... 2024-8-28 20:19:5 --Inter Region SCF Iteration 1 of 50\r\n", - "T00 ERR ... 2024-8-28 20:19:5 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:5 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:5 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:16 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n", + "T00 ERR ... 2024-8-30 5:14:16 --Inter Region SCF Iteration 1 of 50\r\n", + "T00 ERR ... 2024-8-30 5:14:16 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:16 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:16 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:19:5 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:5 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:16 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:16 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 ... 2024-8-28 20:19:5 Loaded DFT Basis Set 3-21G with 17 functions" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:5 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:5 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-28 20:19:5 Smallest value of AOOverlap matrix is 0.0336407\r\n", - "T00 ERR ... 2024-8-28 20:19:5 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:5 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:14:16 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:17 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:17 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-30 5:14:17 Smallest value of AOOverlap matrix is 0.0336407\r\n", + "T00 ERR ... 2024-8-30 5:14:17 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:17 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", @@ -2383,10 +2388,10 @@ "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 ... 2024-8-28 20:19:5 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:19:5 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:5 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-28 20:19:5 1350 External sites\r\n", + "T00 ERR ... 2024-8-30 5:14:17 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:14:17 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:17 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-30 5:14:17 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", @@ -2446,19 +2451,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:5 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:5 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-28 20:19:5 Using hybrid functional with alpha=0.25" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:5 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-28 20:19:5 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:19:5 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:14:17 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:17 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-30 5:14:17 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:17 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-30 5:14:17 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:14:17 Calculating atom density for C" ] }, { @@ -2466,7 +2464,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:6 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:14:17 Calculating atom density for H" ] }, { @@ -2474,10 +2472,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:6 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-30 5:14:17 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:6 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:14:17 Iteration 1 of 100" ] }, { @@ -2485,11 +2483,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:6 Total Energy -40.1570486273\r\n", - "T00 ERR ... 2024-8-28 20:19:6 DIIs error 0.219689889334\r\n", - "T00 ERR ... 2024-8-28 20:19:6 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:14:17 Total Energy -40.1570486273\r\n", + "T00 ERR ... 2024-8-30 5:14:17 DIIs error 0.219689889334\r\n", + "T00 ERR ... 2024-8-30 5:14:17 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:6 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:14:17 Iteration 2 of 100" ] }, { @@ -2497,11 +2495,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:6 Total Energy -40.1929958671\r\n", - "T00 ERR ... 2024-8-28 20:19:6 DIIs error 0.128777833988\r\n", - "T00 ERR ... 2024-8-28 20:19:6 Delta Etot -0.0359472398464\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.1929958671\r\n", + "T00 ERR ... 2024-8-30 5:14:18 DIIs error 0.128777833988\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Delta Etot -0.0359472398464\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:6 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:14:18 Iteration 3 of 100" ] }, { @@ -2509,11 +2507,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.209483865\r\n", - "T00 ERR ... 2024-8-28 20:19:7 DIIs error 0.0793411431108\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Delta Etot -0.016487997892\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.209483865\r\n", + "T00 ERR ... 2024-8-30 5:14:18 DIIs error 0.0793411431108\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Delta Etot -0.0164879978921\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:7 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:14:18 Iteration 4 of 100" ] }, { @@ -2521,11 +2519,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.2401676261\r\n", - "T00 ERR ... 2024-8-28 20:19:7 DIIs error 0.0296047735871\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Delta Etot -0.03068376106\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.2401676261\r\n", + "T00 ERR ... 2024-8-30 5:14:18 DIIs error 0.0296047735871\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Delta Etot -0.03068376106\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:7 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:14:18 Iteration 5 of 100" ] }, { @@ -2533,11 +2531,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.24006075\r\n", - "T00 ERR ... 2024-8-28 20:19:7 DIIs error 0.0311802824608\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Delta Etot 0.00010687603767\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.24006075\r\n", + "T00 ERR ... 2024-8-30 5:14:18 DIIs error 0.0311802824608\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Delta Etot 0.000106876037719\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:7 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:14:18 Iteration 6 of 100" ] }, { @@ -2545,11 +2543,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.2424135955\r\n", - "T00 ERR ... 2024-8-28 20:19:7 DIIs error 0.000315586011646\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Delta Etot -0.00235284545871\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.2424135955\r\n", + "T00 ERR ... 2024-8-30 5:14:18 DIIs error 0.000315586011674\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Delta Etot -0.00235284545875\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:7 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:14:18 Iteration 7 of 100" ] }, { @@ -2557,11 +2555,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.2424138448\r\n", - "T00 ERR ... 2024-8-28 20:19:7 DIIs error 2.08700287481e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Delta Etot -2.49285371012e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.2424138448\r\n", + "T00 ERR ... 2024-8-30 5:14:18 DIIs error 2.08700287212e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Delta Etot -2.49285399434e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:7 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:14:18 Iteration 8 of 100" ] }, { @@ -2569,11 +2567,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.242413845\r\n", - "T00 ERR ... 2024-8-28 20:19:7 DIIs error 1.08550543721e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Delta Etot -2.62247112914e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.242413845\r\n", + "T00 ERR ... 2024-8-30 5:14:18 DIIs error 1.08550543514e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Delta Etot -2.62190269495e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:7 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:14:18 Iteration 9 of 100" ] }, { @@ -2581,11 +2579,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.2424138454\r\n", - "T00 ERR ... 2024-8-28 20:19:7 DIIs error 3.00317805501e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Delta Etot -4.09791311995e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.2424138454\r\n", + "T00 ERR ... 2024-8-30 5:14:18 DIIs error 3.00317799154e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Delta Etot -4.09841049986e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:7 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:14:18 Iteration 10 of 100" ] }, { @@ -2593,11 +2591,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2024-8-28 20:19:7 DIIs error 8.25971409024e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Delta Etot -3.22231130667e-11\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2024-8-30 5:14:18 DIIs error 8.25971391593e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Delta Etot -3.22017967846e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:7 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:14:18 Iteration 11 of 100" ] }, { @@ -2605,13 +2603,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2024-8-28 20:19:7 DIIs error 1.31691962691e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Delta Etot -2.52953213931e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Total Energy has converged to -2.52953214e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31691963e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Final Single Point Energy -40.2424138455 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Final Local Exc contribution -5.18435611699 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Final Non Local Ex contribution -1.63928269767 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2024-8-30 5:14:18 DIIs error 1.3169207982e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Delta Etot -2.55084842138e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Total Energy has converged to -2.55084842e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3169208e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Final Single Point Energy -40.2424138455 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Final Local Exc contribution -5.18435611699 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:18 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", @@ -2631,14 +2629,23 @@ "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 ... 2024-8-28 20:19:7 Electric Dipole is[e*bohr]:\r\n", - "\t\t dx=0.00699744426793\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Electric Dipole is[e*bohr]:\r\n", + "\t\t dx=0.00699744426794\r\n", "\t\t dy=0.00987002179615\r\n", - "\t\t dz=-0.00920995433495\r\n", + "\t\t dz=-0.00920995433494\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-28 20:19:7 DFT calculation took 1.808204265 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Evaluating interaction between polarregion 1 and qmregion 0" + "T00 ERR ... 2024-8-30 5:14:18 DFT calculation took 1.807366275 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:18 Evaluating interaction between polarregion 1 and qmregion 0" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Starting Solving for classical polarization with 1380 degrees of freedom." ] }, { @@ -2646,14 +2653,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:7 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:19:7 CG: #iterations: 6, estimated error: 2.00536304568e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:19 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 ... 2024-8-28 20:19:8 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-30 5:14:19 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -2662,27 +2667,34 @@ "text": [ "\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=-40.24241385 RMS Dmat=0.1635648179 MaxDmat=2.034289803\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n", - "T00 ERR ... 2024-8-28 20:19:8 --Total Energy all regions -40.24211367\r\n", - "T00 ERR ... 2024-8-28 20:19:8 --Inter Region SCF Iteration 2 of 50\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n", + "T00 ERR ... 2024-8-30 5:14:19 --Total Energy all regions -40.24211367\r\n", + "T00 ERR ... 2024-8-30 5:14:19 --Inter Region SCF Iteration 2 of 50\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:19 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:19 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 ... 2024-8-28 20:19:8 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Loaded DFT Basis Set 3-21G with 17 functions" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:19 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", @@ -2692,10 +2704,10 @@ "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 ... 2024-8-28 20:19:8 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:19:8 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:8 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-28 20:19:8 1350 External sites\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:14:19 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:19 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-30 5:14:19 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", @@ -2755,9 +2767,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-8-30 5:14:19 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -2765,9 +2778,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:14:19 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:14:19 Calculating atom density for C" ] }, { @@ -2775,7 +2787,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:8 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:14:20 Calculating atom density for H" ] }, { @@ -2783,10 +2795,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:8 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-30 5:14:20 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:8 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:14:20 Iteration 1 of 100" ] }, { @@ -2794,11 +2806,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.1612611508\r\n", - "T00 ERR ... 2024-8-28 20:19:9 DIIs error 0.219710694807\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.1612611508\r\n", + "T00 ERR ... 2024-8-30 5:14:20 DIIs error 0.219710694807\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:9 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:14:20 Iteration 2 of 100" ] }, { @@ -2806,11 +2818,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.1972265256\r\n", - "T00 ERR ... 2024-8-28 20:19:9 DIIs error 0.128786956338\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Delta Etot -0.0359653748476\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.1972265256\r\n", + "T00 ERR ... 2024-8-30 5:14:20 DIIs error 0.128786956338\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Delta Etot -0.0359653748476\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:9 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:14:20 Iteration 3 of 100" ] }, { @@ -2818,11 +2830,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2137233083\r\n", - "T00 ERR ... 2024-8-28 20:19:9 DIIs error 0.0793434828999\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Delta Etot -0.0164967826907\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.2137233083\r\n", + "T00 ERR ... 2024-8-30 5:14:20 DIIs error 0.0793434828999\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Delta Etot -0.0164967826907\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:9 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:14:20 Iteration 4 of 100" ] }, { @@ -2830,11 +2842,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2444216105\r\n", - "T00 ERR ... 2024-8-28 20:19:9 DIIs error 0.0296179574865\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Delta Etot -0.0306983021702\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.2444216105\r\n", + "T00 ERR ... 2024-8-30 5:14:20 DIIs error 0.0296179574865\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Delta Etot -0.0306983021702\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:9 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:14:20 Iteration 5 of 100" ] }, { @@ -2842,11 +2854,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2443154623\r\n", - "T00 ERR ... 2024-8-28 20:19:9 DIIs error 0.0311898024755\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Delta Etot 0.000106148163304\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.2443154623\r\n", + "T00 ERR ... 2024-8-30 5:14:20 DIIs error 0.0311898024755\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Delta Etot 0.000106148163269\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:9 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:14:20 Iteration 6 of 100" ] }, { @@ -2854,11 +2866,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2466692301\r\n", - "T00 ERR ... 2024-8-28 20:19:9 DIIs error 0.000313153880557\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Delta Etot -0.00235376778969\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.2466692301\r\n", + "T00 ERR ... 2024-8-30 5:14:20 DIIs error 0.000313153880578\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Delta Etot -0.00235376778969\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:9 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:14:20 Iteration 7 of 100" ] }, { @@ -2866,11 +2878,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2466694754\r\n", - "T00 ERR ... 2024-8-28 20:19:9 DIIs error 2.08661333551e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Delta Etot -2.45326269521e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.2466694754\r\n", + "T00 ERR ... 2024-8-30 5:14:20 DIIs error 2.08661333267e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Delta Etot -2.45326276627e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:9 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:14:20 Iteration 8 of 100" ] }, { @@ -2878,11 +2890,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2466694757\r\n", - "T00 ERR ... 2024-8-28 20:19:9 DIIs error 1.08473658686e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Delta Etot -2.62843968812e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.2466694757\r\n", + "T00 ERR ... 2024-8-30 5:14:20 DIIs error 1.08473658705e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Delta Etot -2.62843968812e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:9 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:14:20 Iteration 9 of 100" ] }, { @@ -2890,11 +2902,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2466694761\r\n", - "T00 ERR ... 2024-8-28 20:19:9 DIIs error 3.00633339243e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Delta Etot -4.08846290156e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.2466694761\r\n", + "T00 ERR ... 2024-8-30 5:14:20 DIIs error 3.00633338995e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Delta Etot -4.08853395584e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:9 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:14:20 Iteration 10 of 100" ] }, { @@ -2902,11 +2914,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2466694761\r\n", - "T00 ERR ... 2024-8-28 20:19:9 DIIs error 8.27826931999e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Delta Etot -3.2486013879e-11\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.2466694761\r\n", + "T00 ERR ... 2024-8-30 5:14:20 DIIs error 8.27826933813e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:20 Delta Etot -3.24149596054e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:9 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:14:20 Iteration 11 of 100" ] }, { @@ -2914,13 +2926,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2466694761\r\n", - "T00 ERR ... 2024-8-28 20:19:9 DIIs error 1.32053663832e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Delta Etot -2.48689957516e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Total Energy has converged to -2.48689958e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32053664e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Final Single Point Energy -40.2466694761 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Final Local Exc contribution -5.18438664646 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Final Non Local Ex contribution -1.63929070408 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Total Energy -40.2466694761\r\n", + "T00 ERR ... 2024-8-30 5:14:21 DIIs error 1.32055706204e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Delta Etot -2.45847786573e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Total Energy has converged to -2.45847787e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32055706e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Final Single Point Energy -40.2466694761 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Final Local Exc contribution -5.18438664646 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:21 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", @@ -2940,14 +2952,14 @@ "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 ... 2024-8-28 20:19:9 Electric Dipole is[e*bohr]:\r\n", - "\t\t dx=0.00685376198586\r\n", - "\t\t dy=0.0092344596333\r\n", - "\t\t dz=-0.00815833189804\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Electric Dipole is[e*bohr]:\r\n", + "\t\t dx=0.00685376198585\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 ... 2024-8-28 20:19:9 DFT calculation took 1.800616713 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:9 Evaluating interaction between polarregion 1 and qmregion 0" + "T00 ERR ... 2024-8-30 5:14:21 DFT calculation took 1.818349045 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Evaluating interaction between polarregion 1 and qmregion 0" ] }, { @@ -2955,14 +2967,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:19:10 CG: #iterations: 2, estimated error: 3.22550455152e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:14:21 CG: #iterations: 2, estimated error: 3.22550455152e-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 ... 2024-8-28 20:19:10 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Writing checkpoint to checkpoint_iter_2.hdf5" + "T00 ERR ... 2024-8-30 5:14:21 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Writing checkpoint to checkpoint_iter_2.hdf5" ] }, { @@ -2971,15 +2983,15 @@ "text": [ "\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 ... 2024-8-28 20:19:10 Region:polarregion 1 is converged deltaE=1.091127553e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:10 --Total Energy all regions -40.24636919\r\n", - "T00 ERR ... 2024-8-28 20:19:10 --Inter Region SCF Iteration 3 of 50\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Region:polarregion 1 is converged deltaE=1.091127552e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:21 --Total Energy all regions -40.24636919\r\n", + "T00 ERR ... 2024-8-30 5:14:21 --Inter Region SCF Iteration 3 of 50\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:21 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:21 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", @@ -2993,12 +3005,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:21 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", @@ -3008,10 +3020,10 @@ "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 ... 2024-8-28 20:19:10 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:19:10 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:10 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-28 20:19:10 1350 External sites\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:14:21 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:21 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-30 5:14:21 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", @@ -3071,9 +3083,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-8-30 5:14:21 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Using hybrid functional with alpha=0.25" ] }, { @@ -3081,9 +3093,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:19:10 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:14:21 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:14:21 Calculating atom density for C" ] }, { @@ -3091,7 +3103,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:14:22 Calculating atom density for H" ] }, { @@ -3099,10 +3111,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:11 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-30 5:14:22 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:11 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:14:22 Iteration 1 of 100" ] }, { @@ -3110,11 +3122,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.1612759261\r\n", - "T00 ERR ... 2024-8-28 20:19:11 DIIs error 0.219710748579\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:14:22 Total Energy -40.1612759261\r\n", + "T00 ERR ... 2024-8-30 5:14:22 DIIs error 0.219710748579\r\n", + "T00 ERR ... 2024-8-30 5:14:22 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:11 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:14:22 Iteration 2 of 100" ] }, { @@ -3122,11 +3134,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.197241349\r\n", - "T00 ERR ... 2024-8-28 20:19:11 DIIs error 0.128786978886\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Delta Etot -0.0359654229423\r\n", + "T00 ERR ... 2024-8-30 5:14:22 Total Energy -40.197241349\r\n", + "T00 ERR ... 2024-8-30 5:14:22 DIIs error 0.128786978886\r\n", + "T00 ERR ... 2024-8-30 5:14:22 Delta Etot -0.0359654229422\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:11 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:14:22 Iteration 3 of 100" ] }, { @@ -3134,11 +3146,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.2137381549\r\n", - "T00 ERR ... 2024-8-28 20:19:11 DIIs error 0.079343488077\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Delta Etot -0.0164968058627\r\n", + "T00 ERR ... 2024-8-30 5:14:22 Total Energy -40.2137381549\r\n", + "T00 ERR ... 2024-8-30 5:14:22 DIIs error 0.079343488077\r\n", + "T00 ERR ... 2024-8-30 5:14:22 Delta Etot -0.0164968058627\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:11 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:14:22 Iteration 4 of 100" ] }, { @@ -3146,11 +3158,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.2444364958\r\n", - "T00 ERR ... 2024-8-28 20:19:11 DIIs error 0.0296179019705\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Delta Etot -0.030698340932\r\n", + "T00 ERR ... 2024-8-30 5:14:22 Total Energy -40.2444364958\r\n", + "T00 ERR ... 2024-8-30 5:14:22 DIIs error 0.0296179019705\r\n", + "T00 ERR ... 2024-8-30 5:14:22 Delta Etot -0.030698340932\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:11 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:14:22 Iteration 5 of 100" ] }, { @@ -3158,11 +3170,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.2443303494\r\n", - "T00 ERR ... 2024-8-28 20:19:11 DIIs error 0.0311897389336\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Delta Etot 0.000106146392703\r\n", + "T00 ERR ... 2024-8-30 5:14:22 Total Energy -40.2443303494\r\n", + "T00 ERR ... 2024-8-30 5:14:22 DIIs error 0.0311897389336\r\n", + "T00 ERR ... 2024-8-30 5:14:22 Delta Etot 0.000106146392653\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:11 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:14:22 Iteration 6 of 100" ] }, { @@ -3170,11 +3182,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.2466841197\r\n", - "T00 ERR ... 2024-8-28 20:19:11 DIIs error 0.000313148403332\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Delta Etot -0.00235377025967\r\n", + "T00 ERR ... 2024-8-30 5:14:22 Total Energy -40.2466841197\r\n", + "T00 ERR ... 2024-8-30 5:14:22 DIIs error 0.000313148403282\r\n", + "T00 ERR ... 2024-8-30 5:14:22 Delta Etot -0.00235377025966\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:11 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:14:22 Iteration 7 of 100" ] }, { @@ -3182,11 +3194,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.246684365\r\n", - "T00 ERR ... 2024-8-28 20:19:11 DIIs error 2.08661170682e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Delta Etot -2.45316719827e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:22 Total Energy -40.246684365\r\n", + "T00 ERR ... 2024-8-30 5:14:22 DIIs error 2.08661170724e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:22 Delta Etot -2.45316726932e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:11 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:14:22 Iteration 8 of 100" ] }, { @@ -3194,11 +3206,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.2466843652\r\n", - "T00 ERR ... 2024-8-28 20:19:11 DIIs error 1.08473724959e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Delta Etot -2.6271607112e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Total Energy -40.2466843652\r\n", + "T00 ERR ... 2024-8-30 5:14:23 DIIs error 1.08473725049e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Delta Etot -2.62744492829e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:11 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:14:23 Iteration 9 of 100" ] }, { @@ -3206,11 +3218,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.2466843657\r\n", - "T00 ERR ... 2024-8-28 20:19:11 DIIs error 3.00657688444e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:11 Delta Etot -4.08896028148e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Total Energy -40.2466843657\r\n", + "T00 ERR ... 2024-8-30 5:14:23 DIIs error 3.00657690658e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Delta Etot -4.08903133575e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:11 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:14:23 Iteration 10 of 100" ] }, { @@ -3218,11 +3230,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Total Energy -40.2466843657\r\n", - "T00 ERR ... 2024-8-28 20:19:12 DIIs error 8.27926716656e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Delta Etot -3.25641735799e-11\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Total Energy -40.2466843657\r\n", + "T00 ERR ... 2024-8-30 5:14:23 DIIs error 8.27926701946e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Delta Etot -3.24575921695e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:12 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:14:23 Iteration 11 of 100" ] }, { @@ -3230,13 +3242,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Total Energy -40.2466843657\r\n", - "T00 ERR ... 2024-8-28 20:19:12 DIIs error 1.32047695736e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Delta Etot -2.40873987423e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Total Energy has converged to -2.40873987e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32047696e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Final Single Point Energy -40.2466843657 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Final Local Exc contribution -5.18438673299 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Final Non Local Ex contribution -1.6392907273 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Total Energy -40.2466843657\r\n", + "T00 ERR ... 2024-8-30 5:14:23 DIIs error 1.32047817996e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Delta Etot -2.48689957516e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Total Energy has converged to -2.48689958e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32047818e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Final Single Point Energy -40.2466843657 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Final Local Exc contribution -5.18438673299 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:23 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", @@ -3256,14 +3268,14 @@ "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 ... 2024-8-28 20:19:12 Electric Dipole is[e*bohr]:\r\n", - "\t\t dx=0.00684943426421\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Electric Dipole is[e*bohr]:\r\n", + "\t\t dx=0.0068494342642\r\n", "\t\t dy=0.00921442548664\r\n", - "\t\t dz=-0.00812527464212\r\n", + "\t\t dz=-0.00812527464213\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-28 20:19:12 DFT calculation took 1.805658153 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Evaluating interaction between polarregion 1 and qmregion 0" + "T00 ERR ... 2024-8-30 5:14:23 DFT calculation took 1.813955703 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Evaluating interaction between polarregion 1 and qmregion 0" ] }, { @@ -3271,14 +3283,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:19:12 CG: #iterations: 0, estimated error: 1.83589513127e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:14:23 CG: #iterations: 0, estimated error: 1.83589512985e-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 ... 2024-8-28 20:19:12 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Writing checkpoint to checkpoint_iter_3.hdf5" + "T00 ERR ... 2024-8-30 5:14:23 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Writing checkpoint to checkpoint_iter_3.hdf5" ] }, { @@ -3286,47 +3298,47 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is converged deltaE=-1.488956953e-05 RMS Dmat=2.039532388e-06 MaxDmat=1.056655173e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Region:polarregion 1 is converged deltaE=2.832848319e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:12 --Total Energy all regions -40.24638408\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Job converged after 3 iterations.\r\n", + "T00 ERR ... Region:qmregion 0 is converged deltaE=-1.488956961e-05 RMS Dmat=2.039532386e-06 MaxDmat=1.05665517e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Region:polarregion 1 is converged deltaE=2.832838598e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:23 --Total Energy all regions -40.24638408\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Job converged after 3 iterations.\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 ... Initial state: s1\r\n", - "T00 ERR ... Using overlap filter with threshold 0.8" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "T00 ERR ... Using overlap filter with threshold 0.8\r\n", "T00 ERR ... Regions created\r\n", "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n", "T00 ERR ... Id: 1 type: 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 ... 2024-8-28 20:19:12 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n", - "T00 ERR ... 2024-8-28 20:19:12 --Inter Region SCF Iteration 1 of 50\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n", + "T00 ERR ... 2024-8-30 5:14:23 --Inter Region SCF Iteration 1 of 50\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:23 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:23 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 ... 2024-8-28 20:19:12 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Loaded DFT Basis Set 3-21G with 17 functions" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:23 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", @@ -3336,10 +3348,10 @@ "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 ... 2024-8-28 20:19:12 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:19:12 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:12 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-28 20:19:12 1350 External sites\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:14:23 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:23 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-30 5:14:23 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", @@ -3399,12 +3411,19 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:19:12 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:14:23 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:14:23 Calculating atom density for C" ] }, { @@ -3412,7 +3431,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:13 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:14:24 Calculating atom density for H" ] }, { @@ -3420,10 +3439,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:13 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-30 5:14:24 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:13 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:14:24 Iteration 1 of 100" ] }, { @@ -3431,11 +3450,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:13 Total Energy -40.1570486273\r\n", - "T00 ERR ... 2024-8-28 20:19:13 DIIs error 0.219689889334\r\n", - "T00 ERR ... 2024-8-28 20:19:13 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:14:24 Total Energy -40.1570486273\r\n", + "T00 ERR ... 2024-8-30 5:14:24 DIIs error 0.219689889334\r\n", + "T00 ERR ... 2024-8-30 5:14:24 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:13 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:14:24 Iteration 2 of 100" ] }, { @@ -3443,11 +3462,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:13 Total Energy -40.1929958671\r\n", - "T00 ERR ... 2024-8-28 20:19:13 DIIs error 0.128777833988\r\n", - "T00 ERR ... 2024-8-28 20:19:13 Delta Etot -0.0359472398464\r\n", + "T00 ERR ... 2024-8-30 5:14:24 Total Energy -40.1929958671\r\n", + "T00 ERR ... 2024-8-30 5:14:24 DIIs error 0.128777833988\r\n", + "T00 ERR ... 2024-8-30 5:14:24 Delta Etot -0.0359472398464\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:13 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:14:24 Iteration 3 of 100" ] }, { @@ -3455,11 +3474,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:13 Total Energy -40.209483865\r\n", - "T00 ERR ... 2024-8-28 20:19:13 DIIs error 0.0793411431108\r\n", - "T00 ERR ... 2024-8-28 20:19:13 Delta Etot -0.016487997892\r\n", + "T00 ERR ... 2024-8-30 5:14:24 Total Energy -40.209483865\r\n", + "T00 ERR ... 2024-8-30 5:14:24 DIIs error 0.0793411431108\r\n", + "T00 ERR ... 2024-8-30 5:14:24 Delta Etot -0.0164879978921\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:13 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:14:24 Iteration 4 of 100" ] }, { @@ -3467,11 +3486,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:13 Total Energy -40.2401676261\r\n", - "T00 ERR ... 2024-8-28 20:19:13 DIIs error 0.0296047735871\r\n", - "T00 ERR ... 2024-8-28 20:19:13 Delta Etot -0.03068376106\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Total Energy -40.2401676261\r\n", + "T00 ERR ... 2024-8-30 5:14:25 DIIs error 0.0296047735871\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Delta Etot -0.0306837610599\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:13 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:14:25 Iteration 5 of 100" ] }, { @@ -3479,11 +3498,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:13 Total Energy -40.24006075\r\n", - "T00 ERR ... 2024-8-28 20:19:13 DIIs error 0.0311802824608\r\n", - "T00 ERR ... 2024-8-28 20:19:13 Delta Etot 0.000106876037684\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Total Energy -40.24006075\r\n", + "T00 ERR ... 2024-8-30 5:14:25 DIIs error 0.0311802824608\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Delta Etot 0.000106876037655\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:13 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:14:25 Iteration 6 of 100" ] }, { @@ -3491,11 +3510,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:13 Total Energy -40.2424135955\r\n", - "T00 ERR ... 2024-8-28 20:19:13 DIIs error 0.000315586011667\r\n", - "T00 ERR ... 2024-8-28 20:19:13 Delta Etot -0.0023528454587\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Total Energy -40.2424135955\r\n", + "T00 ERR ... 2024-8-30 5:14:25 DIIs error 0.000315586011736\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Delta Etot -0.00235284545871\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:13 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:14:25 Iteration 7 of 100" ] }, { @@ -3503,11 +3522,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Total Energy -40.2424138448\r\n", - "T00 ERR ... 2024-8-28 20:19:14 DIIs error 2.08700287252e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Delta Etot -2.49285442067e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Total Energy -40.2424138448\r\n", + "T00 ERR ... 2024-8-30 5:14:25 DIIs error 2.08700287406e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Delta Etot -2.49285349696e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:14 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:14:25 Iteration 8 of 100" ] }, { @@ -3515,11 +3534,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Total Energy -40.242413845\r\n", - "T00 ERR ... 2024-8-28 20:19:14 DIIs error 1.08550543426e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Delta Etot -2.62218691205e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Total Energy -40.242413845\r\n", + "T00 ERR ... 2024-8-30 5:14:25 DIIs error 1.08550543504e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Delta Etot -2.62275534624e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:14 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:14:25 Iteration 9 of 100" ] }, { @@ -3527,11 +3546,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Total Energy -40.2424138454\r\n", - "T00 ERR ... 2024-8-28 20:19:14 DIIs error 3.00317800053e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Delta Etot -4.09762890285e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Total Energy -40.2424138454\r\n", + "T00 ERR ... 2024-8-30 5:14:25 DIIs error 3.00317801209e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Delta Etot -4.09755784858e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:14 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:14:25 Iteration 10 of 100" ] }, { @@ -3539,11 +3558,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2024-8-28 20:19:14 DIIs error 8.25971411714e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Delta Etot -3.22586402035e-11\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2024-8-30 5:14:25 DIIs error 8.25971413361e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Delta Etot -3.22728510582e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:14 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:14:25 Iteration 11 of 100" ] }, { @@ -3551,13 +3570,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Total Energy -40.2424138455\r\n", - "T00 ERR ... 2024-8-28 20:19:14 DIIs error 1.31692757312e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Delta Etot -2.50111042988e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Total Energy has converged to -2.50111043e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692757e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Final Single Point Energy -40.2424138455 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Final Local Exc contribution -5.18435611699 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Final Non Local Ex contribution -1.63928269767 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Total Energy -40.2424138455\r\n", + "T00 ERR ... 2024-8-30 5:14:25 DIIs error 1.31692051543e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Delta Etot -2.52953213931e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Total Energy has converged to -2.52953214e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692052e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Final Single Point Energy -40.2424138455 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Final Local Exc contribution -5.18435611699 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:25 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", @@ -3577,17 +3596,17 @@ "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 ... 2024-8-28 20:19:14 Electric Dipole is[e*bohr]:\r\n", - "\t\t dx=0.00699744426794\r\n", + "T00 ERR ... 2024-8-30 5:14:25 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", + "\t\t dz=-0.00920995433494\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-28 20:19:14 DFT calculation took 1.839329499 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:14 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:14 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:14 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:25 DFT calculation took 1.842486882 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:25 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:25 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:25 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-28 20:19:14 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:25 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", @@ -3602,18 +3621,22 @@ "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 ... 2024-8-28 20:19:14 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-28 20:19:14 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-30 5:14:25 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:25 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 ... 2024-8-28 20:19:14 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Loaded Auxbasis Set aux-def2-svp" + "T00 ERR ... 2024-8-30 5:14:25 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:25 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:25 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -3621,10 +3644,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:14 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:14 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-30 5:14:25 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-30 5:14:25 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -3632,10 +3655,6 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-28 20:19:14 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-28 20:19:14 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", @@ -3655,8 +3674,8 @@ "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 ... 2024-8-28 20:19:14 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-28 20:19:14 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:25 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-30 5:14:25 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", @@ -3675,32 +3694,25 @@ "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 ... 2024-8-28 20:19:14 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:14 GW calculation took 0.134347634 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:14 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:14 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:14 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:14 0 20 \t 1.31e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:14 1 35 \t 1.50e-02 \t 0.00% converged" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:14 2 50 \t 8.18e-04 \t 20.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:14 3 61 \t 7.36e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:14-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:14- Davidson ran for 0.010480546secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:14-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-30 5:14:25 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:25 GW calculation took 0.133006635 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:25 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:25 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:25 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:25 0 20 \t 1.31e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:25 1 35 \t 1.50e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:25 2 50 \t 8.18e-04 \t 20.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:25 3 61 \t 7.36e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:25-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:25- Davidson ran for 0.007721046secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:25-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:25 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 = +23.0868 = -11.4212\r\n", + "T00 ERR ... T = 1 Omega = +11.665683099747 eV lamdba = +106.29 nm = +23.0868 = -11.4212\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 2 Omega = +11.774993919837 eV lamdba = +105.31 nm = +23.0191 = -11.2441\r\n", "T00 ERR ... \r\n", @@ -3721,21 +3733,21 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 10 Omega = +14.350510850864 eV lamdba = +86.41 nm = +22.8512 = -8.5007\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:14 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:14 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:14 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:14 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:14 0 20 \t 1.27e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:14 1 35 \t 1.28e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:14 2 50 \t 9.49e-04 \t 50.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:14 3 60 \t 3.43e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:14-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:14- Davidson ran for 0.007876222secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:14-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-30 5:14:25 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:25 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:25 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:25 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:25 0 20 \t 1.27e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:25 1 35 \t 1.28e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:25 2 50 \t 9.49e-04 \t 50.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:25 3 60 \t 3.43e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:25-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:25- Davidson ran for 0.007984634secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:25-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:25 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 = +21.2565 = +1.0501 = -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", @@ -3760,10 +3772,10 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0126 dy = +0.0115 dz = +0.0046 |d|^2 = +0.0003 f = +0.0001\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 7 Omega = +14.968897773932 eV lamdba = +82.84 nm = +22.8328 = +0.7085 = -8.5725\r\n", - "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 ... 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 = +22.8504 = +0.7057 = -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 = +23.1898 = +2.2410 = -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", @@ -3772,12 +3784,12 @@ "T00 ERR ... S = 10 Omega = +16.024580356910 eV lamdba = +77.38 nm = +23.2167 = +2.3086 = -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 ... 2024-8-28 20:19:14 BSE calculation took 0.021058639 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:14 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-30 5:14:25 BSE calculation took 0.018368451 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:25 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 ... 2024-8-28 20:19:14 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:25 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -3786,8 +3798,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Starting Solving for classical polarization with 1380 degrees of freedom." + "T00 ERR ... 2024-8-30 5:14:26 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:14:26 CG: #iterations: 6, estimated error: 2.1616342707e-05" ] }, { @@ -3795,12 +3808,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:14 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 ... 2024-8-28 20:19:14 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-30 5:14:26 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -3809,34 +3821,27 @@ "text": [ "\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=-39.73212931 RMS Dmat=0.5787798587 MaxDmat=6.406590116\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n", - "T00 ERR ... 2024-8-28 20:19:14 --Total Energy all regions -39.73109965\r\n", - "T00 ERR ... 2024-8-28 20:19:14 --Inter Region SCF Iteration 2 of 50\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n", + "T00 ERR ... 2024-8-30 5:14:26 --Total Energy all regions -39.73109965\r\n", + "T00 ERR ... 2024-8-30 5:14:26 --Inter Region SCF Iteration 2 of 50\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:26 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:26 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 ... 2024-8-28 20:19:14 Loaded DFT Basis Set 3-21G with 17 functions" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:14 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:26 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", @@ -3846,10 +3851,10 @@ "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 ... 2024-8-28 20:19:14 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:19:14 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:14 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-28 20:19:14 1350 External sites\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:14:26 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:26 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-30 5:14:26 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", @@ -3909,19 +3914,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:15 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:15 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-28 20:19:15 Using hybrid functional with alpha=0.25" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:15 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-28 20:19:15 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:19:15 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:14:26 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:14:26 Calculating atom density for C" ] }, { @@ -3929,7 +3927,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:15 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:14:27 Calculating atom density for H" ] }, { @@ -3937,10 +3935,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:15 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-30 5:14:27 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:15 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:14:27 Iteration 1 of 100" ] }, { @@ -3948,11 +3946,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:15 Total Energy -40.14677432\r\n", - "T00 ERR ... 2024-8-28 20:19:15 DIIs error 0.219658442692\r\n", - "T00 ERR ... 2024-8-28 20:19:15 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.14677432\r\n", + "T00 ERR ... 2024-8-30 5:14:27 DIIs error 0.219658442692\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:15 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:14:27 Iteration 2 of 100" ] }, { @@ -3960,11 +3958,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.1826940559\r\n", - "T00 ERR ... 2024-8-28 20:19:16 DIIs error 0.128764565669\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Delta Etot -0.0359197359127\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.1826940559\r\n", + "T00 ERR ... 2024-8-30 5:14:27 DIIs error 0.128764565669\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Delta Etot -0.0359197359127\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:14:27 Iteration 3 of 100" ] }, { @@ -3972,11 +3970,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.1991688244\r\n", - "T00 ERR ... 2024-8-28 20:19:16 DIIs error 0.079338018363\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Delta Etot -0.0164747684455\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.1991688244\r\n", + "T00 ERR ... 2024-8-30 5:14:27 DIIs error 0.079338018363\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Delta Etot -0.0164747684455\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:14:27 Iteration 4 of 100" ] }, { @@ -3984,11 +3982,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.2298305277\r\n", - "T00 ERR ... 2024-8-28 20:19:16 DIIs error 0.0296198858708\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Delta Etot -0.030661703319\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.2298305277\r\n", + "T00 ERR ... 2024-8-30 5:14:27 DIIs error 0.0296198858708\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Delta Etot -0.0306617033189\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:14:27 Iteration 5 of 100" ] }, { @@ -3996,11 +3994,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.2297226299\r\n", - "T00 ERR ... 2024-8-28 20:19:16 DIIs error 0.0311999755746\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Delta Etot 0.000107897781817\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.2297226299\r\n", + "T00 ERR ... 2024-8-30 5:14:27 DIIs error 0.0311999755746\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Delta Etot 0.000107897781845\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:14:27 Iteration 6 of 100" ] }, { @@ -4008,11 +4006,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.232074057\r\n", - "T00 ERR ... 2024-8-28 20:19:16 DIIs error 0.000319005894063\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Delta Etot -0.00235142707844\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.232074057\r\n", + "T00 ERR ... 2024-8-30 5:14:27 DIIs error 0.000319005894143\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Delta Etot -0.00235142707853\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:14:27 Iteration 7 of 100" ] }, { @@ -4020,11 +4018,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.2320743119\r\n", - "T00 ERR ... 2024-8-28 20:19:16 DIIs error 2.0804224395e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Delta Etot -2.54917495113e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.2320743119\r\n", + "T00 ERR ... 2024-8-30 5:14:27 DIIs error 2.08042244306e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Delta Etot -2.54917445375e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:14:27 Iteration 8 of 100" ] }, { @@ -4032,11 +4030,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.2320743122\r\n", - "T00 ERR ... 2024-8-28 20:19:16 DIIs error 1.08535260556e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Delta Etot -2.54985366155e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.2320743122\r\n", + "T00 ERR ... 2024-8-30 5:14:27 DIIs error 1.08535260934e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Delta Etot -2.55013787864e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:14:27 Iteration 9 of 100" ] }, { @@ -4044,11 +4042,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.2320743126\r\n", - "T00 ERR ... 2024-8-28 20:19:16 DIIs error 3.02455660219e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Delta Etot -4.09215772379e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.2320743126\r\n", + "T00 ERR ... 2024-8-30 5:14:27 DIIs error 3.02455670193e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Delta Etot -4.09215772379e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:14:27 Iteration 10 of 100" ] }, { @@ -4056,11 +4054,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.2320743126\r\n", - "T00 ERR ... 2024-8-28 20:19:16 DIIs error 8.29597252827e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Delta Etot -3.26707549902e-11\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.2320743126\r\n", + "T00 ERR ... 2024-8-30 5:14:27 DIIs error 8.29597291794e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:27 Delta Etot -3.26778604176e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:14:27 Iteration 11 of 100" ] }, { @@ -4068,13 +4066,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.2320743126\r\n", - "T00 ERR ... 2024-8-28 20:19:16 DIIs error 1.36677982165e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Delta Etot -2.65742983174e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Total Energy has converged to -2.65742983e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36677982e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Final Single Point Energy -40.2320743126 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Final Local Exc contribution -5.1843025672 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Final Non Local Ex contribution -1.63926814108 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Total Energy -40.2320743126\r\n", + "T00 ERR ... 2024-8-30 5:14:28 DIIs error 1.36678994349e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Delta Etot -2.6147972676e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Total Energy has converged to -2.61479727e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36678994e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Final Single Point Energy -40.2320743126 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Final Local Exc contribution -5.1843025672 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:28 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", @@ -4094,17 +4092,17 @@ "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 ... 2024-8-28 20:19:16 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.011273463217\r\n", "\t\t dy=0.0290091967915\r\n", - "\t\t dz=-0.0123141534073\r\n", + "\t\t dz=-0.0123141534072\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-28 20:19:16 DFT calculation took 1.803577403 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:16 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:16 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:16 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:28 DFT calculation took 1.811626589 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:28 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:28 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:28 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-28 20:19:16 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:28 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", @@ -4119,18 +4117,22 @@ "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 ... 2024-8-28 20:19:16 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-30 5:14:28 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:28 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 ... 2024-8-28 20:19:16 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Loaded Auxbasis Set aux-def2-svp" + "T00 ERR ... 2024-8-30 5:14:28 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:28 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:28 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -4138,10 +4140,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-30 5:14:28 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-30 5:14:28 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -4149,10 +4151,6 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-28 20:19:16 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", @@ -4172,8 +4170,8 @@ "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 ... 2024-8-28 20:19:16 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:28 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-30 5:14:28 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", @@ -4192,23 +4190,23 @@ "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 ... 2024-8-28 20:19:16 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:16 GW calculation took 0.130574682 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:16 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:16 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:16 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:16 1 35 \t 1.45e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:16 2 50 \t 8.75e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:16 3 62 \t 3.03e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:16-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:16- Davidson ran for 0.007522747secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:16-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-30 5:14:28 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:28 GW calculation took 0.135070502 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:28 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:28 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:28 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:28 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:28 1 35 \t 1.45e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:28 2 50 \t 8.75e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:28 3 62 \t 3.03e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:28-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:28- Davidson ran for 0.007660268secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:28-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:28 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 = +22.8814 = -11.2618\r\n", "T00 ERR ... \r\n", @@ -4232,34 +4230,27 @@ "T00 ERR ... T = 10 Omega = +14.358765186901 eV lamdba = +86.36 nm = +22.8525 = -8.4937\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 59.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:16 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:16 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:16 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:16 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:16 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:16 2 50 \t 9.29e-04 \t 40.00% converged" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:16 3 61 \t 3.27e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:16-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:16- Davidson ran for 0.008831029secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:16-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-30 5:14:28 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:28 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:28 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:28 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:28 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:28 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:28 2 50 \t 9.29e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:28 3 61 \t 3.27e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:28-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:28- Davidson ran for 0.008201092secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:28-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:28 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 = +21.2270 = +1.0021 = -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 ... HOMO-0 -> LUMO+0 : 99.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 2 Omega = +13.911334530854 eV lamdba = +89.14 nm = +21.2962 = +1.0487 = -8.4336\r\n", + "T00 ERR ... S = 2 Omega = +13.911334530855 eV lamdba = +89.14 nm = +21.2962 = +1.0487 = -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", @@ -4271,15 +4262,15 @@ "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 = +22.7986 = +0.2993 = -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 ... S = 5 Omega = +14.603053905138 eV lamdba = +84.91 nm = +22.7986 = +0.2993 = -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", "T00 ERR ... S = 6 Omega = +14.628354968692 eV lamdba = +84.77 nm = +22.8413 = +0.2732 = -8.4861\r\n", - "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 ... 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 = +22.8486 = +0.7042 = -8.5702\r\n", + "T00 ERR ... S = 7 Omega = +14.982533297410 eV lamdba = +82.76 nm = +22.8486 = +0.7042 = -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 = +22.8816 = +0.6835 = -8.5641\r\n", @@ -4290,14 +4281,14 @@ "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 = +23.2244 = +2.2960 = -9.4906\r\n", + "T00 ERR ... S = 10 Omega = +16.029823152365 eV lamdba = +77.36 nm = +23.2244 = +2.2960 = -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 ... 2024-8-28 20:19:16 BSE calculation took 0.018668578 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:16 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-30 5:14:28 BSE calculation took 0.018445717 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:28 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:16 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -4306,21 +4297,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Starting Solving for classical polarization with 1380 degrees of freedom." - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:17 CG: #iterations: 6, estimated error: 2.17453665036e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:14:28 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 ... 2024-8-28 20:19:17 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Writing checkpoint to checkpoint_iter_2.hdf5" + "T00 ERR ... 2024-8-30 5:14:28 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Writing checkpoint to checkpoint_iter_2.hdf5" ] }, { @@ -4329,34 +4313,27 @@ "text": [ "\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=0.009162925927 RMS Dmat=0.03746356495 MaxDmat=0.1802321855\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n", - "T00 ERR ... 2024-8-28 20:19:17 --Total Energy all regions -39.72152455\r\n", - "T00 ERR ... 2024-8-28 20:19:17 --Inter Region SCF Iteration 3 of 50\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n", + "T00 ERR ... 2024-8-30 5:14:28 --Total Energy all regions -39.72152455\r\n", + "T00 ERR ... 2024-8-30 5:14:28 --Inter Region SCF Iteration 3 of 50\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:28 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:28 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 ... 2024-8-28 20:19:17 Loaded DFT Basis Set 3-21G with 17 functions" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:28 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", @@ -4366,10 +4343,10 @@ "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 ... 2024-8-28 20:19:17 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:19:17 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:17 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-28 20:19:17 1350 External sites\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:14:28 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:28 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-30 5:14:28 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", @@ -4429,9 +4406,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-8-30 5:14:28 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:14:28 Calculating atom density for C" ] }, { @@ -4439,9 +4419,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:19:17 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:14:29 Calculating atom density for H" ] }, { @@ -4449,18 +4427,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Calculating atom density for H" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:18 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-30 5:14:29 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:18 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:14:29 Iteration 1 of 100" ] }, { @@ -4468,11 +4438,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Total Energy -40.1461104361\r\n", - "T00 ERR ... 2024-8-28 20:19:18 DIIs error 0.219657090107\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:14:29 Total Energy -40.1461104361\r\n", + "T00 ERR ... 2024-8-30 5:14:29 DIIs error 0.219657090107\r\n", + "T00 ERR ... 2024-8-30 5:14:29 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:18 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:14:29 Iteration 2 of 100" ] }, { @@ -4480,11 +4450,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Total Energy -40.1820291538\r\n", - "T00 ERR ... 2024-8-28 20:19:18 DIIs error 0.128764191557\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Delta Etot -0.0359187177227\r\n", + "T00 ERR ... 2024-8-30 5:14:29 Total Energy -40.1820291538\r\n", + "T00 ERR ... 2024-8-30 5:14:29 DIIs error 0.128764191557\r\n", + "T00 ERR ... 2024-8-30 5:14:29 Delta Etot -0.0359187177227\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:18 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:14:29 Iteration 3 of 100" ] }, { @@ -4492,11 +4462,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Total Energy -40.1985034856\r\n", - "T00 ERR ... 2024-8-28 20:19:18 DIIs error 0.0793380177009\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Delta Etot -0.016474331752\r\n", + "T00 ERR ... 2024-8-30 5:14:29 Total Energy -40.1985034856\r\n", + "T00 ERR ... 2024-8-30 5:14:29 DIIs error 0.0793380177009\r\n", + "T00 ERR ... 2024-8-30 5:14:29 Delta Etot -0.0164743317519\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:18 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:14:29 Iteration 4 of 100" ] }, { @@ -4504,11 +4474,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Total Energy -40.2291644176\r\n", - "T00 ERR ... 2024-8-28 20:19:18 DIIs error 0.0296232169398\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Delta Etot -0.0306609320061\r\n", + "T00 ERR ... 2024-8-30 5:14:29 Total Energy -40.2291644176\r\n", + "T00 ERR ... 2024-8-30 5:14:29 DIIs error 0.0296232169398\r\n", + "T00 ERR ... 2024-8-30 5:14:29 Delta Etot -0.0306609320061\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:18 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:14:29 Iteration 5 of 100" ] }, { @@ -4516,11 +4486,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Total Energy -40.2290565164\r\n", - "T00 ERR ... 2024-8-28 20:19:18 DIIs error 0.0312032228138\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Delta Etot 0.000107901128779\r\n", + "T00 ERR ... 2024-8-30 5:14:29 Total Energy -40.2290565164\r\n", + "T00 ERR ... 2024-8-30 5:14:29 DIIs error 0.0312032228138\r\n", + "T00 ERR ... 2024-8-30 5:14:29 Delta Etot 0.000107901128757\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:18 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:14:29 Iteration 6 of 100" ] }, { @@ -4528,11 +4498,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Total Energy -40.2314078768\r\n", - "T00 ERR ... 2024-8-28 20:19:18 DIIs error 0.000319032567225\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Delta Etot -0.00235136040769\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Total Energy -40.2314078768\r\n", + "T00 ERR ... 2024-8-30 5:14:30 DIIs error 0.000319032567259\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Delta Etot -0.0023513604077\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:18 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:14:30 Iteration 7 of 100" ] }, { @@ -4540,11 +4510,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Total Energy -40.2314081318\r\n", - "T00 ERR ... 2024-8-28 20:19:18 DIIs error 2.06134472045e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Delta Etot -2.54969258151e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Total Energy -40.2314081318\r\n", + "T00 ERR ... 2024-8-30 5:14:30 DIIs error 2.06134472093e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Delta Etot -2.5496915157e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:18 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:14:30 Iteration 8 of 100" ] }, { @@ -4552,11 +4522,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Total Energy -40.2314081321\r\n", - "T00 ERR ... 2024-8-28 20:19:18 DIIs error 1.08375740508e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:18 Delta Etot -2.48583376106e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Total Energy -40.2314081321\r\n", + "T00 ERR ... 2024-8-30 5:14:30 DIIs error 1.08375740431e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Delta Etot -2.48675746661e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:18 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:14:30 Iteration 9 of 100" ] }, { @@ -4564,11 +4534,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Total Energy -40.2314081325\r\n", - "T00 ERR ... 2024-8-28 20:19:19 DIIs error 3.25965792544e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Delta Etot -3.98770794163e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Total Energy -40.2314081325\r\n", + "T00 ERR ... 2024-8-30 5:14:30 DIIs error 3.25965791268e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Delta Etot -3.98728161599e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:19 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:14:30 Iteration 10 of 100" ] }, { @@ -4576,11 +4546,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Total Energy -40.2314081325\r\n", - "T00 ERR ... 2024-8-28 20:19:19 DIIs error 8.88688273995e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Delta Etot -3.90940613215e-11\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Total Energy -40.2314081325\r\n", + "T00 ERR ... 2024-8-30 5:14:30 DIIs error 8.88688268585e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Delta Etot -3.91366938857e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:19 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:14:30 Iteration 11 of 100" ] }, { @@ -4588,13 +4558,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Total Energy -40.2314081325\r\n", - "T00 ERR ... 2024-8-28 20:19:19 DIIs error 1.37597758626e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Delta Etot -2.88480350719e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Total Energy has converged to -2.88480351e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37597759e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Final Single Point Energy -40.2314081325 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Final Local Exc contribution -5.18429843973 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Final Non Local Ex contribution -1.63926687355 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Total Energy -40.2314081325\r\n", + "T00 ERR ... 2024-8-30 5:14:30 DIIs error 1.37596630505e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Delta Etot -2.85638179776e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Total Energy has converged to -2.8563818e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37596631e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Final Single Point Energy -40.2314081325 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Final Local Exc contribution -5.18429843973 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:30 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", @@ -4614,24 +4584,17 @@ "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 ... 2024-8-28 20:19:19 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0150025182632\r\n", - "\t\t dy=0.0336860379671\r\n", + "\t\t dy=0.0336860379672\r\n", "\t\t dz=-0.0134526153688\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-28 20:19:19 DFT calculation took 1.833744709 seconds." - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:19 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:19 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:19 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:30 DFT calculation took 1.810272663 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:30 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:30 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:30 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-28 20:19:19 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:30 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", @@ -4646,22 +4609,29 @@ "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 ... 2024-8-28 20:19:19 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-28 20:19:19 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-30 5:14:30 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:30 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 ... 2024-8-28 20:19:19 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:19 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:19 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-30 5:14:30 DFT data was created by xtp" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:30 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:30 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -4669,10 +4639,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-28 20:19:19 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-30 5:14:30 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-30 5:14:30 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -4699,8 +4669,8 @@ "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 ... 2024-8-28 20:19:19 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-28 20:19:19 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:30 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-30 5:14:30 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", @@ -4719,23 +4689,23 @@ "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 ... 2024-8-28 20:19:19 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:19 GW calculation took 0.132253035 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:19 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:19 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:19 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:19 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:19 1 35 \t 1.43e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:19 2 50 \t 8.71e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:19 3 62 \t 2.86e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:19-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:19- Davidson ran for 0.007376155secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:19-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-30 5:14:30 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:30 GW calculation took 0.133474735 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:30 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:30 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:30 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:30 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:30 1 35 \t 1.43e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:30 2 50 \t 8.71e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:30 3 62 \t 2.86e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:30-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:30- Davidson ran for 0.007509382secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:30-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:30 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 = +22.8275 = -11.2244\r\n", "T00 ERR ... \r\n", @@ -4745,7 +4715,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 4 Omega = +11.874668606378 eV lamdba = +104.42 nm = +22.4735 = -10.5988\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 5 Omega = +13.667861989887 eV lamdba = +90.72 nm = +22.2529 = -8.5851\r\n", + "T00 ERR ... T = 5 Omega = +13.667861989886 eV lamdba = +90.72 nm = +22.2529 = -8.5851\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 6 Omega = +13.763161924050 eV lamdba = +90.10 nm = +22.3021 = -8.5389\r\n", "T00 ERR ... \r\n", @@ -4759,21 +4729,21 @@ "T00 ERR ... T = 10 Omega = +14.366470176068 eV lamdba = +86.31 nm = +22.8589 = -8.4924\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 61.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:19 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:19 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:19 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:19 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:19 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:19 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:19 2 50 \t 9.31e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:19 3 61 \t 3.33e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:19-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:19- Davidson ran for 0.008250905secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:19-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-30 5:14:30 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:30 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:30 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:30 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:30 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:30 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:30 2 50 \t 9.31e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:30 3 61 \t 3.33e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:30-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:30- Davidson ran for 0.008290293secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:30-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:30 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 = +21.2221 = +0.9871 = -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", @@ -4811,13 +4781,13 @@ "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 = +23.2236 = +2.2792 = -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 ... 2024-8-28 20:19:19 BSE calculation took 0.018146968 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:19 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-30 5:14:30 BSE calculation took 0.018446324 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:30 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -4826,7 +4796,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Evaluating interaction between polarregion 1 and staticregion 2" + "T00 ERR ... 2024-8-30 5:14:30 Evaluating interaction between polarregion 1 and staticregion 2" ] }, { @@ -4834,13 +4804,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:19:19 CG: #iterations: 5, estimated error: 3.94306387924e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:14:30 CG: #iterations: 5, estimated error: 3.94306387927e-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 ... 2024-8-28 20:19:19 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Writing checkpoint to checkpoint_iter_3.hdf5" + "T00 ERR ... 2024-8-30 5:14:30 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:30 Writing checkpoint to checkpoint_iter_3.hdf5" ] }, { @@ -4849,15 +4819,15 @@ "text": [ "\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=0.0003293138318 RMS Dmat=0.01422268073 MaxDmat=0.07846303153\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n", - "T00 ERR ... 2024-8-28 20:19:19 --Total Energy all regions -39.72103533\r\n", - "T00 ERR ... 2024-8-28 20:19:19 --Inter Region SCF Iteration 4 of 50\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:31 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n", + "T00 ERR ... 2024-8-30 5:14:31 --Total Energy all regions -39.72103533\r\n", + "T00 ERR ... 2024-8-30 5:14:31 --Inter Region SCF Iteration 4 of 50\r\n", + "T00 ERR ... 2024-8-30 5:14:31 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:31 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:31 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:31 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:31 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", @@ -4871,12 +4841,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:14:31 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:31 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:31 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-30 5:14:31 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-30 5:14:31 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:31 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", @@ -4886,10 +4856,10 @@ "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 ... 2024-8-28 20:19:19 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:19:19 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:19 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-28 20:19:19 1350 External sites\r\n", + "T00 ERR ... 2024-8-30 5:14:31 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:14:31 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:31 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-30 5:14:31 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", @@ -4949,9 +4919,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-8-30 5:14:31 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:31 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-30 5:14:31 Using hybrid functional with alpha=0.25" ] }, { @@ -4959,9 +4929,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:19:19 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:14:31 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-30 5:14:31 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:14:31 Calculating atom density for C" ] }, { @@ -4969,7 +4939,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:20 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:14:31 Calculating atom density for H" ] }, { @@ -4977,10 +4947,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:20 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-30 5:14:31 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:20 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:14:31 Iteration 1 of 100" ] }, { @@ -4988,11 +4958,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:20 Total Energy -40.1458598207\r\n", - "T00 ERR ... 2024-8-28 20:19:20 DIIs error 0.219656742681\r\n", - "T00 ERR ... 2024-8-28 20:19:20 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.1458598207\r\n", + "T00 ERR ... 2024-8-30 5:14:32 DIIs error 0.219656742681\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:20 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:14:32 Iteration 2 of 100" ] }, { @@ -5000,11 +4970,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:20 Total Energy -40.18177831\r\n", - "T00 ERR ... 2024-8-28 20:19:20 DIIs error 0.128764129509\r\n", - "T00 ERR ... 2024-8-28 20:19:20 Delta Etot -0.0359184893321\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.18177831\r\n", + "T00 ERR ... 2024-8-30 5:14:32 DIIs error 0.128764129509\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Delta Etot -0.0359184893321\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:20 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:14:32 Iteration 3 of 100" ] }, { @@ -5012,11 +4982,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:20 Total Energy -40.1982525566\r\n", - "T00 ERR ... 2024-8-28 20:19:20 DIIs error 0.0793380371981\r\n", - "T00 ERR ... 2024-8-28 20:19:20 Delta Etot -0.0164742465678\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.1982525566\r\n", + "T00 ERR ... 2024-8-30 5:14:32 DIIs error 0.0793380371981\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Delta Etot -0.0164742465678\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:20 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:14:32 Iteration 4 of 100" ] }, { @@ -5024,11 +4994,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Total Energy -40.2289133259\r\n", - "T00 ERR ... 2024-8-28 20:19:21 DIIs error 0.0296216588801\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Delta Etot -0.0306607692472\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.2289133259\r\n", + "T00 ERR ... 2024-8-30 5:14:32 DIIs error 0.0296216588801\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Delta Etot -0.0306607692472\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:21 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:14:32 Iteration 5 of 100" ] }, { @@ -5036,11 +5006,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Total Energy -40.2288054327\r\n", - "T00 ERR ... 2024-8-28 20:19:21 DIIs error 0.0312016728405\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Delta Etot 0.000107893193857\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.2288054327\r\n", + "T00 ERR ... 2024-8-30 5:14:32 DIIs error 0.0312016728405\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Delta Etot 0.000107893193828\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:21 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:14:32 Iteration 6 of 100" ] }, { @@ -5048,11 +5018,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Total Energy -40.2311567742\r\n", - "T00 ERR ... 2024-8-28 20:19:21 DIIs error 0.000318998771154\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Delta Etot -0.00235134156111\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.2311567742\r\n", + "T00 ERR ... 2024-8-30 5:14:32 DIIs error 0.00031899877112\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Delta Etot -0.00235134156111\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:21 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:14:32 Iteration 7 of 100" ] }, { @@ -5060,11 +5030,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Total Energy -40.2311570292\r\n", - "T00 ERR ... 2024-8-28 20:19:21 DIIs error 2.05176369851e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Delta Etot -2.54942136735e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.2311570292\r\n", + "T00 ERR ... 2024-8-30 5:14:32 DIIs error 2.05176369571e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Delta Etot -2.54942108313e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:21 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:14:32 Iteration 8 of 100" ] }, { @@ -5072,11 +5042,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Total Energy -40.2311570294\r\n", - "T00 ERR ... 2024-8-28 20:19:21 DIIs error 1.0828860256e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Delta Etot -2.45805154009e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.2311570294\r\n", + "T00 ERR ... 2024-8-30 5:14:32 DIIs error 1.08288602213e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Delta Etot -2.4574831059e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:21 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:14:32 Iteration 9 of 100" ] }, { @@ -5084,11 +5054,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Total Energy -40.2311570298\r\n", - "T00 ERR ... 2024-8-28 20:19:21 DIIs error 3.38123575572e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Delta Etot -3.93548305055e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.2311570298\r\n", + "T00 ERR ... 2024-8-30 5:14:32 DIIs error 3.38123567412e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Delta Etot -3.93583832192e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:21 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:14:32 Iteration 10 of 100" ] }, { @@ -5096,11 +5066,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Total Energy -40.2311570298\r\n", - "T00 ERR ... 2024-8-28 20:19:21 DIIs error 9.0155881009e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Delta Etot -4.23199253419e-11\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.2311570298\r\n", + "T00 ERR ... 2024-8-30 5:14:32 DIIs error 9.01558786799e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Delta Etot -4.22915036324e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:21 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:14:32 Iteration 11 of 100" ] }, { @@ -5108,13 +5078,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Total Energy -40.2311570298\r\n", - "T00 ERR ... 2024-8-28 20:19:21 DIIs error 1.371488001e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Delta Etot -2.92743607133e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Total Energy has converged to -2.92743607e-12[Ha] after 11 iterations. DIIS error is converged up to 1.371488e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Final Single Point Energy -40.2311570298 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Final Local Exc contribution -5.1842972773 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Final Non Local Ex contribution -1.63926650414 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.2311570298\r\n", + "T00 ERR ... 2024-8-30 5:14:32 DIIs error 1.37149137458e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Delta Etot -2.92743607133e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Total Energy has converged to -2.92743607e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37149137e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Final Single Point Energy -40.2311570298 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Final Local Exc contribution -5.1842972773 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:32 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", @@ -5134,17 +5104,17 @@ "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 ... 2024-8-28 20:19:21 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=0.0171961071928\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 ... 2024-8-28 20:19:21 DFT calculation took 1.811618055 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:21 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:21 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:21 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:32 DFT calculation took 1.819453975 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:32 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:32 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:32 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-28 20:19:21 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:32 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", @@ -5159,29 +5129,28 @@ "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 ... 2024-8-28 20:19:21 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-28 20:19:21 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-30 5:14:32 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:32 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 ... 2024-8-28 20:19:21 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Loaded Auxbasis Set aux-def2-svp" + "T00 ERR ... 2024-8-30 5:14:32 DFT data was created by xtp\r\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:21 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:21 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-30 5:14:32 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:32 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:32 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -5189,10 +5158,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-28 20:19:21 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:32 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-30 5:14:32 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-30 5:14:32 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", @@ -5212,8 +5181,8 @@ "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 ... 2024-8-28 20:19:21 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-28 20:19:21 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:33 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-30 5:14:33 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", @@ -5232,16 +5201,16 @@ "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 ... 2024-8-28 20:19:21 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:21 GW calculation took 0.131456981 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:21 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:21 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:21 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:21 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:21 1 35 \t 1.42e-02 \t 0.00% converged" + "T00 ERR ... 2024-8-30 5:14:33 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:33 GW calculation took 0.131750298 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:33 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:33 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:33 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:33 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:33 1 35 \t 1.42e-02 \t 0.00% converged" ] }, { @@ -5249,13 +5218,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:21 2 50 \t 8.66e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:21 3 62 \t 2.83e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:21-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:21- Davidson ran for 0.008598699secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:21-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-30 5:14:33 2 50 \t 8.66e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:33 3 62 \t 2.83e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:33-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:33- Davidson ran for 0.008722807secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:33-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:33 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 = +22.8066 = -11.2105\r\n", "T00 ERR ... \r\n", @@ -5279,36 +5248,36 @@ "T00 ERR ... T = 10 Omega = +14.370760772512 eV lamdba = +86.29 nm = +22.8625 = -8.4918\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 59.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:21 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:21 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:21 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:21 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:21 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:21 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:21 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:21 3 61 \t 3.36e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:21-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:21- Davidson ran for 0.008171677secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:21-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-30 5:14:33 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:33 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:33 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:33 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:33 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:33 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:33 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:33 3 61 \t 3.36e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:33-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:33- Davidson ran for 0.008263399secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:33-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:33 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 = +21.2211 = +0.9816 = -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 ... 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 = +21.2948 = +1.0336 = -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 ... 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 = +13.964478239546 eV lamdba = +88.80 nm = +21.3551 = +1.1809 = -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 = +22.7212 = +0.3347 = -8.5027\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1671 dy = -0.0651 dz = +0.0373 |d|^2 = +0.0336 f = +0.0120\r\n", + "T00 ERR ... S = 4 Omega = +14.553151723760 eV lamdba = +85.20 nm = +22.7212 = +0.3347 = -8.5027\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1671 dy = +0.0651 dz = -0.0373 |d|^2 = +0.0336 f = +0.0120\r\n", "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 = +22.7856 = +0.3181 = -8.5023\r\n", @@ -5320,24 +5289,24 @@ "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 = +22.8533 = +0.7066 = -8.5704\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0544 dy = +0.0836 dz = +0.0645 |d|^2 = +0.0141 f = +0.0052\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0544 dy = -0.0836 dz = -0.0645 |d|^2 = +0.0141 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.012626209267 eV lamdba = +82.60 nm = +22.9031 = +0.6695 = -8.5599\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0235 dy = +0.0453 dz = -0.0331 |d|^2 = +0.0037 f = +0.0014\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0235 dy = -0.0453 dz = +0.0331 |d|^2 = +0.0037 f = +0.0014\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 69.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.999483394098 eV lamdba = +77.50 nm = +23.1699 = +2.1930 = -9.3634\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9040 dy = +0.8756 dz = -0.5764 |d|^2 = +1.9162 f = +0.7511\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.9040 dy = -0.8756 dz = +0.5764 |d|^2 = +1.9162 f = +0.7511\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 59.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 10 Omega = +16.031470675674 eV lamdba = +77.35 nm = +23.2242 = +2.2784 = -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 ... 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 ... 2024-8-28 20:19:21 BSE calculation took 0.019448111 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:21 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-30 5:14:33 BSE calculation took 0.019701745 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:33 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:21 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -5346,8 +5315,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Starting Solving for classical polarization with 1380 degrees of freedom." + "T00 ERR ... 2024-8-30 5:14:33 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Starting Solving for classical polarization with 1380 degrees of freedom." ] }, { @@ -5355,12 +5324,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:22 CG: #iterations: 5, estimated error: 1.82320981152e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:33 CG: #iterations: 5, estimated error: 1.8232098115e-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 ... 2024-8-28 20:19:22 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Writing checkpoint to checkpoint_iter_4.hdf5" + "T00 ERR ... 2024-8-30 5:14:33 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Writing checkpoint to checkpoint_iter_4.hdf5" ] }, { @@ -5369,22 +5338,22 @@ "text": [ "\r\n", "T00 ERR ... Region:qmregion 0 is not converged deltaE=0.0001281011347 RMS Dmat=0.006202998419 MaxDmat=0.03552164256\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Region:polarregion 1 is not converged deltaE=6.721389319e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:22 --Total Energy all regions -39.72084001\r\n", - "T00 ERR ... 2024-8-28 20:19:22 --Inter Region SCF Iteration 5 of 50\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Region:polarregion 1 is not converged deltaE=6.721389319e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:33 --Total Energy all regions -39.72084001\r\n", + "T00 ERR ... 2024-8-30 5:14:33 --Inter Region SCF Iteration 5 of 50\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:33 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:33 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 ... 2024-8-28 20:19:22 Loaded DFT Basis Set 3-21G with 17 functions" + "T00 ERR ... 2024-8-30 5:14:33 Loaded DFT Basis Set 3-21G with 17 functions" ] }, { @@ -5392,11 +5361,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -5406,10 +5375,10 @@ "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 ... 2024-8-28 20:19:22 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:19:22 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:22 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-28 20:19:22 1350 External sites\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:14:33 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:33 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-30 5:14:33 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", @@ -5469,9 +5438,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-8-30 5:14:33 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Using hybrid functional with alpha=0.25" ] }, { @@ -5479,9 +5448,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:19:22 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:14:33 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:14:33 Calculating atom density for C" ] }, { @@ -5489,7 +5458,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:14:34 Calculating atom density for H" ] }, { @@ -5497,10 +5466,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:23 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-30 5:14:34 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:23 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:14:34 Iteration 1 of 100" ] }, { @@ -5508,11 +5477,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.1457508062\r\n", - "T00 ERR ... 2024-8-28 20:19:23 DIIs error 0.219656634866\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:14:34 Total Energy -40.1457508062\r\n", + "T00 ERR ... 2024-8-30 5:14:34 DIIs error 0.219656634866\r\n", + "T00 ERR ... 2024-8-30 5:14:34 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:23 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:14:34 Iteration 2 of 100" ] }, { @@ -5520,11 +5489,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.1816692356\r\n", - "T00 ERR ... 2024-8-28 20:19:23 DIIs error 0.128764122054\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Delta Etot -0.0359184293979\r\n", + "T00 ERR ... 2024-8-30 5:14:34 Total Energy -40.1816692356\r\n", + "T00 ERR ... 2024-8-30 5:14:34 DIIs error 0.128764122054\r\n", + "T00 ERR ... 2024-8-30 5:14:34 Delta Etot -0.0359184293978\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:23 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:14:34 Iteration 3 of 100" ] }, { @@ -5532,11 +5501,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.1981434648\r\n", - "T00 ERR ... 2024-8-28 20:19:23 DIIs error 0.0793380500478\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Delta Etot -0.0164742292209\r\n", + "T00 ERR ... 2024-8-30 5:14:34 Total Energy -40.1981434648\r\n", + "T00 ERR ... 2024-8-30 5:14:34 DIIs error 0.0793380500478\r\n", + "T00 ERR ... 2024-8-30 5:14:34 Delta Etot -0.016474229221\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:23 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:14:34 Iteration 4 of 100" ] }, { @@ -5544,11 +5513,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.2288041953\r\n", - "T00 ERR ... 2024-8-28 20:19:23 DIIs error 0.0296202360613\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Delta Etot -0.0306607304652\r\n", + "T00 ERR ... 2024-8-30 5:14:34 Total Energy -40.2288041953\r\n", + "T00 ERR ... 2024-8-30 5:14:34 DIIs error 0.0296202360613\r\n", + "T00 ERR ... 2024-8-30 5:14:34 Delta Etot -0.0306607304651\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:23 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:14:34 Iteration 5 of 100" ] }, { @@ -5556,11 +5525,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.2286963076\r\n", - "T00 ERR ... 2024-8-28 20:19:23 DIIs error 0.0312002643586\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Delta Etot 0.00010788767603\r\n", + "T00 ERR ... 2024-8-30 5:14:34 Total Energy -40.2286963076\r\n", + "T00 ERR ... 2024-8-30 5:14:34 DIIs error 0.0312002643586\r\n", + "T00 ERR ... 2024-8-30 5:14:34 Delta Etot 0.000107887676009\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:23 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:14:34 Iteration 6 of 100" ] }, { @@ -5568,11 +5537,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.2310476427\r\n", - "T00 ERR ... 2024-8-28 20:19:23 DIIs error 0.000318973655879\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Delta Etot -0.00235133507844\r\n", + "T00 ERR ... 2024-8-30 5:14:34 Total Energy -40.2310476427\r\n", + "T00 ERR ... 2024-8-30 5:14:34 DIIs error 0.00031897365588\r\n", + "T00 ERR ... 2024-8-30 5:14:34 Delta Etot -0.00235133507851\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:23 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:14:34 Iteration 7 of 100" ] }, { @@ -5580,11 +5549,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.2310478976\r\n", - "T00 ERR ... 2024-8-28 20:19:23 DIIs error 2.04716167493e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Delta Etot -2.54919825693e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:34 Total Energy -40.2310478976\r\n", + "T00 ERR ... 2024-8-30 5:14:34 DIIs error 2.04716167395e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:34 Delta Etot -2.54919761744e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:23 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:14:34 Iteration 8 of 100" ] }, { @@ -5592,11 +5561,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.2310478978\r\n", - "T00 ERR ... 2024-8-28 20:19:23 DIIs error 1.08244856343e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Delta Etot -2.44327225118e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Total Energy -40.2310478978\r\n", + "T00 ERR ... 2024-8-30 5:14:35 DIIs error 1.0824485636e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Delta Etot -2.44298803409e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:23 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:14:35 Iteration 9 of 100" ] }, { @@ -5604,11 +5573,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.2310478982\r\n", - "T00 ERR ... 2024-8-28 20:19:23 DIIs error 3.44413818133e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Delta Etot -3.90969034925e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Total Energy -40.2310478982\r\n", + "T00 ERR ... 2024-8-30 5:14:35 DIIs error 3.44413815711e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Delta Etot -3.91011667489e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:23 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:14:35 Iteration 10 of 100" ] }, { @@ -5616,11 +5585,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.2310478983\r\n", - "T00 ERR ... 2024-8-28 20:19:23 DIIs error 9.06044450984e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:23 Delta Etot -4.39399627794e-11\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Total Energy -40.2310478983\r\n", + "T00 ERR ... 2024-8-30 5:14:35 DIIs error 9.06044458956e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Delta Etot -4.38973302153e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:23 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:14:35 Iteration 11 of 100" ] }, { @@ -5628,13 +5597,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Total Energy -40.2310478983\r\n", - "T00 ERR ... 2024-8-28 20:19:24 DIIs error 1.36761559294e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Delta Etot -2.98427949019e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Total Energy has converged to -2.98427949e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36761559e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Final Single Point Energy -40.2310478983 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Final Local Exc contribution -5.18429688777 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Final Non Local Ex contribution -1.6392663765 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Total Energy -40.2310478983\r\n", + "T00 ERR ... 2024-8-30 5:14:35 DIIs error 1.36763162238e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Delta Etot -3.07665004584e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Total Energy has converged to -3.07665005e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36763162e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Final Single Point Energy -40.2310478983 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Final Local Exc contribution -5.18429688777 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:35 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", @@ -5654,17 +5623,17 @@ "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 ... 2024-8-28 20:19:24 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-30 5:14:35 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 ... 2024-8-28 20:19:24 DFT calculation took 1.810240058 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:24 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:24 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:24 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:35 DFT calculation took 1.815829688 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:35 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:35 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:35 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-28 20:19:24 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:35 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", @@ -5679,18 +5648,18 @@ "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 ... 2024-8-28 20:19:24 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-28 20:19:24 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-30 5:14:35 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:35 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 ... 2024-8-28 20:19:24 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Loaded Auxbasis Set aux-def2-svp" + "T00 ERR ... 2024-8-30 5:14:35 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Loaded Auxbasis Set aux-def2-svp" ] }, { @@ -5698,10 +5667,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:24 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:24 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-30 5:14:35 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:35 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:35 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -5709,10 +5678,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-28 20:19:24 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Scissor shifting DFT energies by: 0 Hrt\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-30 5:14:35 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-30 5:14:35 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", @@ -5732,8 +5701,8 @@ "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 ... 2024-8-28 20:19:24 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-28 20:19:24 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:35 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-30 5:14:35 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", @@ -5752,27 +5721,27 @@ "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 ... 2024-8-28 20:19:24 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:24 GW calculation took 0.131766499 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:24 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:24 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:24 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:24 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:24 1 35 \t 1.42e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:24 2 50 \t 8.62e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:24 3 62 \t 2.82e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:24-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:24- Davidson ran for 0.007354234secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:24-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-30 5:14:35 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:35 GW calculation took 0.131077383 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:35 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:35 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:35 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:35 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:35 1 35 \t 1.42e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:35 2 50 \t 8.62e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:35 3 62 \t 2.82e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:35-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:35- Davidson ran for 0.0074147secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:35-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:35 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 = +22.7976 = -11.2046\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 2 Omega = +11.767679643090 eV lamdba = +105.37 nm = +22.9495 = -11.1819\r\n", + "T00 ERR ... T = 2 Omega = +11.767679643091 eV lamdba = +105.37 nm = +22.9495 = -11.1819\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 3 Omega = +11.824595608931 eV lamdba = +104.87 nm = +22.4687 = -10.6441\r\n", "T00 ERR ... \r\n", @@ -5782,24 +5751,23 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 6 Omega = +13.753158477043 eV lamdba = +90.16 nm = +22.2968 = -8.5437\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 7 Omega = +13.940927567408 eV lamdba = +88.95 nm = +22.3937 = -8.4528\r\n", + "T00 ERR ... T = 7 Omega = +13.940927567409 eV lamdba = +88.95 nm = +22.3937 = -8.4528\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 8 Omega = +14.130538416836 eV lamdba = +87.75 nm = +22.7328 = -8.6022\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 72.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 9 Omega = +14.225578813984 eV lamdba = +87.17 nm = +22.8416 = -8.6161\r\n", + "T00 ERR ... T = 9 Omega = +14.225578813985 eV lamdba = +87.17 nm = +22.8416 = -8.6161\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 10 Omega = +14.372864641927 eV lamdba = +86.27 nm = +22.8643 = -8.4915\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 58.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:24 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:24 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:24 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:24 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:24 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:24 1 35 \t 1.29e-02 \t 0.00% converged" + "T00 ERR ... 2024-8-30 5:14:35 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:35 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:35 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:35 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:35 0 20 \t 1.28e-01 \t 0.00% converged" ] }, { @@ -5807,24 +5775,25 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:24 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:24 3 61 \t 3.37e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:24-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:24- Davidson ran for 0.011705883secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:24-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-30 5:14:35 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:35 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:35 3 61 \t 3.37e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:35-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:35- Davidson ran for 0.012496244secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:35-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:35 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 = +21.2209 = +0.9794 = -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 = +13.901164503550 eV lamdba = +89.20 nm = +21.2944 = +1.0310 = -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 ... S = 2 Omega = +13.901164503551 eV lamdba = +89.20 nm = +21.2944 = +1.0310 = -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", "T00 ERR ... S = 3 Omega = +13.965434297603 eV lamdba = +88.79 nm = +21.3564 = +1.1836 = -8.5745\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6223 dy = +0.3136 dz = -0.6422 |d|^2 = +0.8979 f = +0.3072\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6223 dy = -0.3136 dz = +0.6422 |d|^2 = +0.8979 f = +0.3072\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551993469602 eV lamdba = +85.21 nm = +22.7184 = +0.3369 = -8.5033\r\n", @@ -5846,18 +5815,18 @@ "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 = +15.999217943456 eV lamdba = +77.50 nm = +23.1691 = +2.1906 = -9.3604\r\n", + "T00 ERR ... S = 9 Omega = +15.999217943457 eV lamdba = +77.50 nm = +23.1691 = +2.1906 = -9.3604\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.8987 dy = +0.8751 dz = -0.5822 |d|^2 = +1.9125 f = +0.7497\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 60.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 10 Omega = +16.031660197432 eV lamdba = +77.35 nm = +23.2247 = +2.2789 = -9.4719\r\n", + "T00 ERR ... S = 10 Omega = +16.031660197433 eV lamdba = +77.35 nm = +23.2247 = +2.2789 = -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 ... 2024-8-28 20:19:24 BSE calculation took 0.021689963 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:24 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-30 5:14:35 BSE calculation took 0.022544396 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:35 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -5866,8 +5835,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Starting Solving for classical polarization with 1380 degrees of freedom." + "T00 ERR ... 2024-8-30 5:14:35 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Starting Solving for classical polarization with 1380 degrees of freedom." ] }, { @@ -5875,12 +5844,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:24 CG: #iterations: 4, estimated error: 2.79197056185e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:35 CG: #iterations: 4, estimated error: 2.79197056171e-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 ... 2024-8-28 20:19:24 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Writing checkpoint to checkpoint_iter_5.hdf5" + "T00 ERR ... 2024-8-30 5:14:35 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Writing checkpoint to checkpoint_iter_5.hdf5" ] }, { @@ -5888,23 +5857,23 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.867575397e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:24 --Total Energy all regions -39.72075119\r\n", - "T00 ERR ... 2024-8-28 20:19:24 --Inter Region SCF Iteration 6 of 50\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.867575388e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:35 --Total Energy all regions -39.72075119\r\n", + "T00 ERR ... 2024-8-30 5:14:35 --Inter Region SCF Iteration 6 of 50\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:35 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:35 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 ... 2024-8-28 20:19:24 Loaded DFT Basis Set 3-21G with 17 functions" + "T00 ERR ... 2024-8-30 5:14:35 Loaded DFT Basis Set 3-21G with 17 functions" ] }, { @@ -5912,11 +5881,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:35 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", @@ -5926,10 +5895,10 @@ "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 ... 2024-8-28 20:19:24 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:19:24 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:24 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-28 20:19:24 1350 External sites\r\n", + "T00 ERR ... 2024-8-30 5:14:35 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:14:35 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:35 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-30 5:14:35 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", @@ -5989,10 +5958,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-30 5:14:36 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:36 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-30 5:14:36 Using hybrid functional with alpha=0.25" ] }, { @@ -6000,8 +5968,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:19:24 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:14:36 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-30 5:14:36 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:14:36 Calculating atom density for C" ] }, { @@ -6009,7 +5978,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:25 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:14:36 Calculating atom density for H" ] }, { @@ -6017,10 +5986,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:25 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-30 5:14:36 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:25 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:14:36 Iteration 1 of 100" ] }, { @@ -6028,11 +5997,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:25 Total Energy -40.1456999885\r\n", - "T00 ERR ... 2024-8-28 20:19:25 DIIs error 0.219656595376\r\n", - "T00 ERR ... 2024-8-28 20:19:25 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:14:36 Total Energy -40.1456999885\r\n", + "T00 ERR ... 2024-8-30 5:14:36 DIIs error 0.219656595376\r\n", + "T00 ERR ... 2024-8-30 5:14:36 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:25 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:14:36 Iteration 2 of 100" ] }, { @@ -6040,11 +6009,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:25 Total Energy -40.1816183995\r\n", - "T00 ERR ... 2024-8-28 20:19:25 DIIs error 0.128764123013\r\n", - "T00 ERR ... 2024-8-28 20:19:25 Delta Etot -0.0359184109961\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.1816183995\r\n", + "T00 ERR ... 2024-8-30 5:14:37 DIIs error 0.128764123013\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Delta Etot -0.0359184109961\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:25 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:14:37 Iteration 3 of 100" ] }, { @@ -6052,11 +6021,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:25 Total Energy -40.1980926253\r\n", - "T00 ERR ... 2024-8-28 20:19:25 DIIs error 0.0793380568513\r\n", - "T00 ERR ... 2024-8-28 20:19:25 Delta Etot -0.0164742257879\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.1980926253\r\n", + "T00 ERR ... 2024-8-30 5:14:37 DIIs error 0.0793380568514\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Delta Etot -0.0164742257879\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:25 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:14:37 Iteration 4 of 100" ] }, { @@ -6064,11 +6033,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:25 Total Energy -40.2287533453\r\n", - "T00 ERR ... 2024-8-28 20:19:25 DIIs error 0.0296194045295\r\n", - "T00 ERR ... 2024-8-28 20:19:25 Delta Etot -0.0306607200514\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.2287533453\r\n", + "T00 ERR ... 2024-8-30 5:14:37 DIIs error 0.0296194045295\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Delta Etot -0.0306607200513\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:25 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:14:37 Iteration 5 of 100" ] }, { @@ -6076,11 +6045,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:25 Total Energy -40.2286454607\r\n", - "T00 ERR ... 2024-8-28 20:19:25 DIIs error 0.031199442009\r\n", - "T00 ERR ... 2024-8-28 20:19:25 Delta Etot 0.000107884684695\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.2286454607\r\n", + "T00 ERR ... 2024-8-30 5:14:37 DIIs error 0.031199442009\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Delta Etot 0.000107884684631\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:25 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:14:37 Iteration 6 of 100" ] }, { @@ -6088,11 +6057,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Total Energy -40.2309967932\r\n", - "T00 ERR ... 2024-8-28 20:19:26 DIIs error 0.000318959743517\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Delta Etot -0.00235133250546\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.2309967932\r\n", + "T00 ERR ... 2024-8-30 5:14:37 DIIs error 0.000318959743539\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Delta Etot -0.00235133250541\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:26 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:14:37 Iteration 7 of 100" ] }, { @@ -6100,11 +6069,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Total Energy -40.2309970481\r\n", - "T00 ERR ... 2024-8-28 20:19:26 DIIs error 2.04495632582e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Delta Etot -2.54907206454e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.2309970481\r\n", + "T00 ERR ... 2024-8-30 5:14:37 DIIs error 2.04495632878e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Delta Etot -2.54907206454e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:26 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:14:37 Iteration 8 of 100" ] }, { @@ -6112,11 +6081,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Total Energy -40.2309970483\r\n", - "T00 ERR ... 2024-8-28 20:19:26 DIIs error 1.08223442116e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Delta Etot -2.435172064e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.2309970483\r\n", + "T00 ERR ... 2024-8-30 5:14:37 DIIs error 1.08223442408e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Delta Etot -2.43502995545e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:26 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:14:37 Iteration 9 of 100" ] }, { @@ -6124,11 +6093,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Total Energy -40.2309970487\r\n", - "T00 ERR ... 2024-8-28 20:19:26 DIIs error 3.4737380433e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Delta Etot -3.90031118513e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.2309970487\r\n", + "T00 ERR ... 2024-8-30 5:14:37 DIIs error 3.47373810508e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Delta Etot -3.90059540223e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:26 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:14:37 Iteration 10 of 100" ] }, { @@ -6136,11 +6105,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Total Energy -40.2309970487\r\n", - "T00 ERR ... 2024-8-28 20:19:26 DIIs error 9.07910968006e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Delta Etot -4.46647163699e-11\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.2309970487\r\n", + "T00 ERR ... 2024-8-30 5:14:37 DIIs error 9.07910956965e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Delta Etot -4.46505055152e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:26 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:14:37 Iteration 11 of 100" ] }, { @@ -6148,13 +6117,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Total Energy -40.2309970488\r\n", - "T00 ERR ... 2024-8-28 20:19:26 DIIs error 1.36525480378e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Delta Etot -2.92033064397e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Total Energy has converged to -2.92033064e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3652548e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Final Single Point Energy -40.2309970488 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Final Local Exc contribution -5.18429673679 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Final Non Local Ex contribution -1.63926632589 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.2309970488\r\n", + "T00 ERR ... 2024-8-30 5:14:37 DIIs error 1.36524368867e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Delta Etot -2.94164692605e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Total Energy has converged to -2.94164693e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36524369e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Final Single Point Energy -40.2309970488 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Final Local Exc contribution -5.18429673679 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:37 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", @@ -6174,17 +6143,17 @@ "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 ... 2024-8-28 20:19:26 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-30 5:14:37 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 ... 2024-8-28 20:19:26 DFT calculation took 1.808835954 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:26 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:26 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:26 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:37 DFT calculation took 1.819161268 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:37 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:37 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:37 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-28 20:19:26 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:37 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", @@ -6199,29 +6168,18 @@ "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 ... 2024-8-28 20:19:26 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-28 20:19:26 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-30 5:14:37 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:37 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 ... 2024-8-28 20:19:26 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Calculating Mmn_beta (3-center-repulsion x orbitals) " - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:26 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-30 5:14:37 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Loaded Auxbasis Set aux-def2-svp" ] }, { @@ -6229,10 +6187,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-28 20:19:26 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-30 5:14:37 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:37 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:37 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -6240,6 +6198,10 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-30 5:14:37 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-30 5:14:37 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", @@ -6259,8 +6221,8 @@ "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 ... 2024-8-28 20:19:26 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-28 20:19:26 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:37 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-30 5:14:37 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", @@ -6279,27 +6241,34 @@ "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 ... 2024-8-28 20:19:26 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:26 GW calculation took 0.132754449 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:26 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:26 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:26 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:26 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:26 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:26 2 50 \t 8.61e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:26 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:26-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:26- Davidson ran for 0.007361948secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:26-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-30 5:14:37 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:37 GW calculation took 0.132036974 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:37 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:37 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:37 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:37 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:37 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:37 2 50 \t 8.61e-04 \t 10.00% converged" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:37 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:37-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:37- Davidson ran for 0.007259597secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:37-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", "T00 ERR ... T = 1 Omega = +11.591622701922 eV lamdba = +106.97 nm = +22.7934 = -11.2018\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 2 Omega = +11.768083701889 eV lamdba = +105.37 nm = +22.9500 = -11.1820\r\n", + "T00 ERR ... T = 2 Omega = +11.768083701890 eV lamdba = +105.37 nm = +22.9500 = -11.1820\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 3 Omega = +11.825946546411 eV lamdba = +104.85 nm = +22.4766 = -10.6506\r\n", "T00 ERR ... \r\n", @@ -6307,7 +6276,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 5 Omega = +13.657554351481 eV lamdba = +90.79 nm = +22.2474 = -8.5899\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 6 Omega = +13.751582530029 eV lamdba = +90.17 nm = +22.2960 = -8.5444\r\n", + "T00 ERR ... T = 6 Omega = +13.751582530030 eV lamdba = +90.17 nm = +22.2960 = -8.5444\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 7 Omega = +13.942229649741 eV lamdba = +88.94 nm = +22.3946 = -8.4523\r\n", "T00 ERR ... \r\n", @@ -6319,39 +6288,32 @@ "T00 ERR ... T = 10 Omega = +14.373871220743 eV lamdba = +86.27 nm = +22.8652 = -8.4914\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 57.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:26 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:26 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:26 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:26 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:26 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:26 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:26 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:26 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:26-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:26- Davidson ran for 0.008466171secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:26-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Solved BSE for singlets " - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:37 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:37 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:37 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:37 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:37 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:37 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:37 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:37-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:37- Davidson ran for 0.009206753secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:37-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:37 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 = +21.2209 = +0.9784 = -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", "T00 ERR ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.900473161880 eV lamdba = +89.21 nm = +21.2941 = +1.0297 = -8.4233\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1930 dy = -0.6254 dz = -0.4737 |d|^2 = +0.6528 f = +0.2223\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1930 dy = +0.6254 dz = +0.4737 |d|^2 = +0.6528 f = +0.2223\r\n", "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 = +21.3569 = +1.1849 = -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 = +22.7172 = +0.3379 = -8.5036\r\n", @@ -6359,18 +6321,18 @@ "T00 ERR ... HOMO-0 -> LUMO+1 : 76.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 5 Omega = +14.601199370556 eV lamdba = +84.92 nm = +22.7829 = +0.3222 = -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 = +22.8476 = +0.2779 = -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 ... S = 6 Omega = +14.637094842540 eV lamdba = +84.72 nm = +22.8476 = +0.2779 = -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 ... HOMO-0 -> LUMO+2 : 55.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 7 Omega = +14.990522848015 eV lamdba = +82.72 nm = +22.8541 = +0.7066 = -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 ... S = 7 Omega = +14.990522848016 eV lamdba = +82.72 nm = +22.8541 = +0.7066 = -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 = +15.014389990471 eV lamdba = +82.59 nm = +22.9061 = +0.6675 = -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 ... 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 = +15.999102976036 eV lamdba = +77.50 nm = +23.1687 = +2.1895 = -9.3590\r\n", @@ -6380,11 +6342,11 @@ "T00 ERR ... S = 10 Omega = +16.031749344903 eV lamdba = +77.35 nm = +23.2249 = +2.2793 = -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 ... 2024-8-28 20:19:26 BSE calculation took 0.018478093 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:26 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-30 5:14:37 BSE calculation took 0.019117836 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:37 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:37 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -6393,8 +6355,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:26 Starting Solving for classical polarization with 1380 degrees of freedom." + "T00 ERR ... 2024-8-30 5:14:38 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:38 Starting Solving for classical polarization with 1380 degrees of freedom." ] }, { @@ -6402,12 +6364,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:27 CG: #iterations: 3, estimated error: 4.09466171193e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:38 CG: #iterations: 3, estimated error: 4.09466171213e-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 ... 2024-8-28 20:19:27 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Writing checkpoint to checkpoint_iter_6.hdf5" + "T00 ERR ... 2024-8-30 5:14:38 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:38 Writing checkpoint to checkpoint_iter_6.hdf5" ] }, { @@ -6415,28 +6377,35 @@ "output_type": "stream", "text": [ "\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 ... 2024-8-28 20:19:27 Region:polarregion 1 is converged deltaE=1.394087916e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:27 --Total Energy all regions -39.72070933\r\n", - "T00 ERR ... 2024-8-28 20:19:27 --Inter Region SCF Iteration 7 of 50\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=2.792139747e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807227\r\n", + "T00 ERR ... 2024-8-30 5:14:38 Region:polarregion 1 is converged deltaE=1.394087917e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:38 --Total Energy all regions -39.72070933\r\n", + "T00 ERR ... 2024-8-30 5:14:38 --Inter Region SCF Iteration 7 of 50\r\n", + "T00 ERR ... 2024-8-30 5:14:38 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:38 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:38 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:38 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:38 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 ... 2024-8-28 20:19:27 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:14:38 Loaded DFT Basis Set 3-21G with 17 functions" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:38 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:38 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-30 5:14:38 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-30 5:14:38 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:38 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", @@ -6446,10 +6415,10 @@ "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 ... 2024-8-28 20:19:27 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:19:27 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:27 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-28 20:19:27 1350 External sites\r\n", + "T00 ERR ... 2024-8-30 5:14:38 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:14:38 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:38 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-30 5:14:38 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", @@ -6509,12 +6478,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:14:38 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:38 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-30 5:14:38 Using hybrid functional with alpha=0.25" ] }, { @@ -6522,7 +6488,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:27 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:14:38 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-30 5:14:38 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:14:38 Calculating atom density for C" ] }, { @@ -6530,10 +6498,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:28 STARTING SCF cycle\r\n", - "T00 ERR ... --------------------------------------------------------------------------\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:28 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:14:39 Calculating atom density for H" ] }, { @@ -6541,11 +6506,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.1456786595\r\n", - "T00 ERR ... 2024-8-28 20:19:28 DIIs error 0.219656579317\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:14:39 STARTING SCF cycle\r\n", + "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:28 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:14:39 Iteration 1 of 100" ] }, { @@ -6553,7 +6517,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.1815970641" + "T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.1456786595\r\n", + "T00 ERR ... 2024-8-30 5:14:39 DIIs error 0.219656579317\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Delta Etot 0\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2024-8-30 5:14:39 Iteration 2 of 100" ] }, { @@ -6561,10 +6529,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:28 DIIs error 0.128764124506\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Delta Etot -0.0359184046258\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.1815970641\r\n", + "T00 ERR ... 2024-8-30 5:14:39 DIIs error 0.128764124506\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Delta Etot -0.0359184046258\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:28 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:14:39 Iteration 3 of 100" ] }, { @@ -6572,11 +6541,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.1980712894\r\n", - "T00 ERR ... 2024-8-28 20:19:28 DIIs error 0.079338060238\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Delta Etot -0.0164742252934\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.1980712894\r\n", + "T00 ERR ... 2024-8-30 5:14:39 DIIs error 0.079338060238\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Delta Etot -0.0164742252934\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:28 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:14:39 Iteration 4 of 100" ] }, { @@ -6584,11 +6553,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.2287320064\r\n", - "T00 ERR ... 2024-8-28 20:19:28 DIIs error 0.0296189713791\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Delta Etot -0.0306607169967\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.2287320064\r\n", + "T00 ERR ... 2024-8-30 5:14:39 DIIs error 0.0296189713791\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Delta Etot -0.0306607169967\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:28 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:14:39 Iteration 5 of 100" ] }, { @@ -6596,11 +6565,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.2286241232\r\n", - "T00 ERR ... 2024-8-28 20:19:28 DIIs error 0.0311990138352\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Delta Etot 0.000107883174323\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.2286241232\r\n", + "T00 ERR ... 2024-8-30 5:14:39 DIIs error 0.0311990138352\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Delta Etot 0.000107883174259\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:28 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:14:39 Iteration 6 of 100" ] }, { @@ -6608,11 +6577,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.2309754546\r\n", - "T00 ERR ... 2024-8-28 20:19:28 DIIs error 0.000318952654858\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Delta Etot -0.0023513314012\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.2309754546\r\n", + "T00 ERR ... 2024-8-30 5:14:39 DIIs error 0.000318952654859\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Delta Etot -0.00235133140112\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:28 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:14:39 Iteration 7 of 100" ] }, { @@ -6620,11 +6589,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.2309757095\r\n", - "T00 ERR ... 2024-8-28 20:19:28 DIIs error 2.04390221131e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Delta Etot -2.54900704988e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.2309757095\r\n", + "T00 ERR ... 2024-8-30 5:14:39 DIIs error 2.04390221292e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Delta Etot -2.54900719199e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:28 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:14:39 Iteration 8 of 100" ] }, { @@ -6632,11 +6601,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.2309757098\r\n", - "T00 ERR ... 2024-8-28 20:19:28 DIIs error 1.08213101501e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Delta Etot -2.43254305587e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.2309757098\r\n", + "T00 ERR ... 2024-8-30 5:14:39 DIIs error 1.08213101844e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Delta Etot -2.43268516442e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:28 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:14:39 Iteration 9 of 100" ] }, { @@ -6644,11 +6613,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.2309757102\r\n", - "T00 ERR ... 2024-8-28 20:19:28 DIIs error 3.48776075589e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Delta Etot -3.89377419197e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.2309757102\r\n", + "T00 ERR ... 2024-8-30 5:14:39 DIIs error 3.48776080075e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:39 Delta Etot -3.89434262615e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:28 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:14:39 Iteration 10 of 100" ] }, { @@ -6656,11 +6625,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.2309757102\r\n", - "T00 ERR ... 2024-8-28 20:19:28 DIIs error 9.08746716868e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Delta Etot -4.49773551736e-11\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Total Energy -40.2309757102\r\n", + "T00 ERR ... 2024-8-30 5:14:40 DIIs error 9.08746748996e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Delta Etot -4.48991954727e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:28 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:14:40 Iteration 11 of 100" ] }, { @@ -6668,13 +6637,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.2309757102\r\n", - "T00 ERR ... 2024-8-28 20:19:28 DIIs error 1.3639863354e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Delta Etot -3.01980662698e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Total Energy has converged to -3.01980663e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36398634e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Final Single Point Energy -40.2309757102 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Final Local Exc contribution -5.18429667271 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Final Non Local Ex contribution -1.63926630408 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Total Energy -40.2309757102\r\n", + "T00 ERR ... 2024-8-30 5:14:40 DIIs error 1.36400045817e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Delta Etot -2.97006863548e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Total Energy has converged to -2.97006864e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36400046e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Final Single Point Energy -40.2309757102 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Final Local Exc contribution -5.18429667271 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:40 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", @@ -6694,17 +6663,17 @@ "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 ... 2024-8-28 20:19:28 Electric Dipole is[e*bohr]:\r\n", - "\t\t dx=0.0191664306319\r\n", + "T00 ERR ... 2024-8-30 5:14:40 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 ... 2024-8-28 20:19:28 DFT calculation took 1.817448039 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:28 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:28 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:28 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:40 DFT calculation took 1.816896857 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:40 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:40 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:40 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-28 20:19:28 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:40 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", @@ -6719,21 +6688,18 @@ "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 ... 2024-8-28 20:19:28 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-28 20:19:28 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-30 5:14:40 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:40 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 ... 2024-8-28 20:19:28 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:28 Calculated Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-8-30 5:14:40 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Loaded Auxbasis Set aux-def2-svp" ] }, { @@ -6741,18 +6707,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:28 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-28 20:19:29 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-30 5:14:40 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:40 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:40 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -6760,6 +6718,10 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-30 5:14:40 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-30 5:14:40 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", @@ -6779,8 +6741,8 @@ "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 ... 2024-8-28 20:19:29 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-28 20:19:29 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:40 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-30 5:14:40 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", @@ -6799,23 +6761,23 @@ "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 ... 2024-8-28 20:19:29 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:29 GW calculation took 0.132825074 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:29 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:29 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:29 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:29 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:29 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:29 2 50 \t 8.60e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:29 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:29-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:29- Davidson ran for 0.007422633secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:29-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-30 5:14:40 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:40 GW calculation took 0.129821191 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:40 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:40 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:40 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:40 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:40 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:40 2 50 \t 8.60e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:40 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:40-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:40- Davidson ran for 0.007421683secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:40-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:40 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 = +22.7914 = -11.2005\r\n", "T00 ERR ... \r\n", @@ -6836,24 +6798,31 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 9 Omega = +14.226230404708 eV lamdba = +87.16 nm = +22.8418 = -8.6155\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 10 Omega = +14.374359431945 eV lamdba = +86.26 nm = +22.8657 = -8.4913\r\n", + "T00 ERR ... T = 10 Omega = +14.374359431946 eV lamdba = +86.26 nm = +22.8657 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:29 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:29 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:29 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:29 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:29 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:29 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:29 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:29 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:29-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:29- Davidson ran for 0.008099913secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:29-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-30 5:14:40 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:40 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:40 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:40 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:40 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:40 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:40 2 50 \t 9.32e-04 \t 40.00% converged" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:40 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:40-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:40- Davidson ran for 0.009241037secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:40-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:40 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 = +21.2209 = +0.9779 = -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", @@ -6871,19 +6840,19 @@ "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 = +14.601181237014 eV lamdba = +84.92 nm = +22.7825 = +0.3228 = -8.5041\r\n", + "T00 ERR ... S = 5 Omega = +14.601181237015 eV lamdba = +84.92 nm = +22.7825 = +0.3228 = -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 = +14.637336086246 eV lamdba = +84.71 nm = +22.8479 = +0.2778 = -8.4884\r\n", + "T00 ERR ... S = 6 Omega = +14.637336086247 eV lamdba = +84.71 nm = +22.8479 = +0.2778 = -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 = +22.8543 = +0.7066 = -8.5702\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0541 dy = +0.0875 dz = +0.0599 |d|^2 = +0.0142 f = +0.0052\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0541 dy = -0.0875 dz = -0.0599 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.014630558861 eV lamdba = +82.59 nm = +22.9065 = +0.6672 = -8.5591\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0184 dy = -0.0440 dz = +0.0307 |d|^2 = +0.0032 f = +0.0012\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0184 dy = +0.0440 dz = -0.0307 |d|^2 = +0.0032 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 9 Omega = +15.999045045050 eV lamdba = +77.50 nm = +23.1685 = +2.1889 = -9.3583\r\n", @@ -6893,18 +6862,11 @@ "T00 ERR ... S = 10 Omega = +16.031795871956 eV lamdba = +77.35 nm = +23.2251 = +2.2796 = -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 ... 2024-8-28 20:19:29 BSE calculation took 0.018157432 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:29 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-30 5:14:40 BSE calculation took 0.019429584 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:40 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Evaluating interaction between polarregion 1 and qmregion 0" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -6913,9 +6875,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:19:29 CG: #iterations: 3, estimated error: 2.04896588887e-05" + "T00 ERR ... 2024-8-30 5:14:40 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Starting Solving for classical polarization with 1380 degrees of freedom." ] }, { @@ -6923,11 +6884,12 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... 2024-8-30 5:14:40 CG: #iterations: 3, estimated error: 2.04896588928e-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 ... 2024-8-28 20:19:29 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Writing checkpoint to checkpoint_iter_7.hdf5" + "T00 ERR ... 2024-8-30 5:14:40 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Writing checkpoint to checkpoint_iter_7.hdf5" ] }, { @@ -6935,28 +6897,28 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.107559464e-05 RMS Dmat=0.000634140949 MaxDmat=0.003653548681\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Region:polarregion 1 is converged deltaE=6.550771841e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:29 --Total Energy all regions -39.72069171\r\n", - "T00 ERR ... 2024-8-28 20:19:29 --Inter Region SCF Iteration 8 of 50\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.107559473e-05 RMS Dmat=0.0006341409492 MaxDmat=0.003653548682\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Region:polarregion 1 is converged deltaE=6.550771843e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:40 --Total Energy all regions -39.72069171\r\n", + "T00 ERR ... 2024-8-30 5:14:40 --Inter Region SCF Iteration 8 of 50\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:40 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:40 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 ... 2024-8-28 20:19:29 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:40 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", @@ -6966,10 +6928,17 @@ "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 ... 2024-8-28 20:19:29 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:19:29 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:29 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-28 20:19:29 1350 External sites\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:14:40 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:40 Nuclear Repulsion Energy is 13.4434088" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:40 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", @@ -7029,12 +6998,19 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:19:29 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:14:40 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:14:40 Calculating atom density for C" ] }, { @@ -7042,7 +7018,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:30 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:14:41 Calculating atom density for H" ] }, { @@ -7050,10 +7026,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:30 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-30 5:14:41 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:30 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:14:41 Iteration 1 of 100" ] }, { @@ -7061,11 +7037,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:30 Total Energy -40.1456674358\r\n", - "T00 ERR ... 2024-8-28 20:19:30 DIIs error 0.219656572574\r\n", - "T00 ERR ... 2024-8-28 20:19:30 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:14:41 Total Energy -40.1456674358\r\n", + "T00 ERR ... 2024-8-30 5:14:41 DIIs error 0.219656572574\r\n", + "T00 ERR ... 2024-8-30 5:14:41 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:30 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:14:41 Iteration 2 of 100" ] }, { @@ -7073,11 +7049,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:30 Total Energy -40.1815858382\r\n", - "T00 ERR ... 2024-8-28 20:19:30 DIIs error 0.128764125572\r\n", - "T00 ERR ... 2024-8-28 20:19:30 Delta Etot -0.0359184023832\r\n", + "T00 ERR ... 2024-8-30 5:14:41 Total Energy -40.1815858382\r\n", + "T00 ERR ... 2024-8-30 5:14:41 DIIs error 0.128764125572\r\n", + "T00 ERR ... 2024-8-30 5:14:41 Delta Etot -0.0359184023832\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:30 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:14:41 Iteration 3 of 100" ] }, { @@ -7085,11 +7061,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:30 Total Energy -40.1980600637\r\n", - "T00 ERR ... 2024-8-28 20:19:30 DIIs error 0.0793380619141\r\n", - "T00 ERR ... 2024-8-28 20:19:30 Delta Etot -0.0164742254361\r\n", + "T00 ERR ... 2024-8-30 5:14:41 Total Energy -40.1980600637\r\n", + "T00 ERR ... 2024-8-30 5:14:41 DIIs error 0.0793380619141\r\n", + "T00 ERR ... 2024-8-30 5:14:41 Delta Etot -0.0164742254361\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:30 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:14:41 Iteration 4 of 100" ] }, { @@ -7097,11 +7073,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:30 Total Energy -40.2287207798\r\n", - "T00 ERR ... 2024-8-28 20:19:30 DIIs error 0.0296187555716\r\n", - "T00 ERR ... 2024-8-28 20:19:30 Delta Etot -0.0306607161757\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Total Energy -40.2287207798\r\n", + "T00 ERR ... 2024-8-30 5:14:42 DIIs error 0.0296187555716\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Delta Etot -0.0306607161757\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:30 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:14:42 Iteration 5 of 100" ] }, { @@ -7109,11 +7085,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:30 Total Energy -40.2286128974\r\n", - "T00 ERR ... 2024-8-28 20:19:30 DIIs error 0.0311988005347\r\n", - "T00 ERR ... 2024-8-28 20:19:30 Delta Etot 0.000107882427173\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Total Energy -40.2286128974\r\n", + "T00 ERR ... 2024-8-30 5:14:42 DIIs error 0.0311988005347\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Delta Etot 0.000107882427137\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:30 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:14:42 Iteration 6 of 100" ] }, { @@ -7121,11 +7097,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:30 Total Energy -40.2309642283\r\n", - "T00 ERR ... 2024-8-28 20:19:30 DIIs error 0.000318949139958\r\n", - "T00 ERR ... 2024-8-28 20:19:30 Delta Etot -0.00235133091567\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Total Energy -40.2309642283\r\n", + "T00 ERR ... 2024-8-30 5:14:42 DIIs error 0.000318949139986\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Delta Etot -0.00235133091566\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:30 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:14:42 Iteration 7 of 100" ] }, { @@ -7133,11 +7109,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:30 Total Energy -40.2309644832\r\n", - "T00 ERR ... 2024-8-28 20:19:30 DIIs error 2.04339949123e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:30 Delta Etot -2.54897599916e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Total Energy -40.2309644832\r\n", + "T00 ERR ... 2024-8-30 5:14:42 DIIs error 2.04339949463e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Delta Etot -2.54897557284e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:30 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:14:42 Iteration 8 of 100" ] }, { @@ -7145,11 +7121,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Total Energy -40.2309644835\r\n", - "T00 ERR ... 2024-8-28 20:19:31 DIIs error 1.08208146436e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Delta Etot -2.43041142767e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Total Energy -40.2309644835\r\n", + "T00 ERR ... 2024-8-30 5:14:42 DIIs error 1.08208146858e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Delta Etot -2.42977193921e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:31 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:14:42 Iteration 9 of 100" ] }, { @@ -7157,11 +7133,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Total Energy -40.2309644838\r\n", - "T00 ERR ... 2024-8-28 20:19:31 DIIs error 3.49441973854e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Delta Etot -3.89036358683e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Total Energy -40.2309644838\r\n", + "T00 ERR ... 2024-8-30 5:14:42 DIIs error 3.49441979608e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Delta Etot -3.8910030753e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:31 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:14:42 Iteration 10 of 100" ] }, { @@ -7169,11 +7145,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Total Energy -40.2309644839\r\n", - "T00 ERR ... 2024-8-28 20:19:31 DIIs error 9.09133209324e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Delta Etot -4.52615722679e-11\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Total Energy -40.2309644839\r\n", + "T00 ERR ... 2024-8-30 5:14:42 DIIs error 9.0913323861e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Delta Etot -4.52686776953e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:31 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:14:42 Iteration 11 of 100" ] }, { @@ -7181,13 +7157,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Total Energy -40.2309644839\r\n", - "T00 ERR ... 2024-8-28 20:19:31 DIIs error 1.36335637916e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Delta Etot -2.95585778076e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36335638e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Final Single Point Energy -40.2309644839 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Final Local Exc contribution -5.18429664439 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Final Non Local Ex contribution -1.63926629433 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Total Energy -40.2309644839\r\n", + "T00 ERR ... 2024-8-30 5:14:42 DIIs error 1.36337979719e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Delta Etot -2.95585778076e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3633798e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Final Single Point Energy -40.2309644839 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Final Local Exc contribution -5.18429664439 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:42 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", @@ -7207,17 +7183,17 @@ "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 ... 2024-8-28 20:19:31 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-30 5:14:42 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 ... 2024-8-28 20:19:31 DFT calculation took 1.812387909 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:31 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:31 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:31 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:42 DFT calculation took 1.816628706 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:42 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:42 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:42 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-28 20:19:31 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:42 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", @@ -7232,21 +7208,21 @@ "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 ... 2024-8-28 20:19:31 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-28 20:19:31 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-30 5:14:42 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:42 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 ... 2024-8-28 20:19:31 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:31 Calculated Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-8-30 5:14:42 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:42 Calculated Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -7254,7 +7230,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-30 5:14:42 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -7262,10 +7238,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-28 20:19:31 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-30 5:14:42 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-30 5:14:42 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -7292,8 +7268,8 @@ "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 ... 2024-8-28 20:19:31 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-28 20:19:31 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:42 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-30 5:14:42 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", @@ -7312,29 +7288,29 @@ "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 ... 2024-8-28 20:19:31 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:31 GW calculation took 0.133746578 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:31 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:31 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:31 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:31 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:31 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:31 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:31 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:31-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:31- Davidson ran for 0.007429074secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:31-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-30 5:14:42 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:42 GW calculation took 0.137466526 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:42 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:42 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:42 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:42 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:42 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:42 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:42 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:42-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:42- Davidson ran for 0.007355859secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:42-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:42 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 = +22.7905 = -11.2000\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 2 Omega = +11.768399831501 eV lamdba = +105.37 nm = +22.9506 = -11.1822\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 3 Omega = +11.826923914523 eV lamdba = +104.85 nm = +22.4823 = -10.6554\r\n", + "T00 ERR ... T = 3 Omega = +11.826923914522 eV lamdba = +104.85 nm = +22.4823 = -10.6554\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 4 Omega = +11.875230259540 eV lamdba = +104.42 nm = +22.4505 = -10.5753\r\n", "T00 ERR ... \r\n", @@ -7342,7 +7318,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 6 Omega = +13.750474335853 eV lamdba = +90.18 nm = +22.2954 = -8.5449\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 7 Omega = +13.943140574726 eV lamdba = +88.93 nm = +22.3951 = -8.4520\r\n", + "T00 ERR ... T = 7 Omega = +13.943140574725 eV lamdba = +88.93 nm = +22.3951 = -8.4520\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 8 Omega = +14.129689426818 eV lamdba = +87.76 nm = +22.7314 = -8.6017\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 72.0%\r\n", @@ -7352,32 +7328,39 @@ "T00 ERR ... T = 10 Omega = +14.374586671074 eV lamdba = +86.26 nm = +22.8659 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:31 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:31 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:31 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:31 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:31 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:31 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:31 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:31 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:31-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:31- Davidson ran for 0.008044519secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:31-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-30 5:14:42 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:42 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:42 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:42 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:42 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:42 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:42 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:42 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:42-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:42- Davidson ran for 0.008137083secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:42-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Solved BSE for singlets " + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838611776691 eV lamdba = +89.60 nm = +21.2209 = +0.9777 = -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 = +21.2940 = +1.0288 = -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 ... S = 2 Omega = +13.899998164264 eV lamdba = +89.21 nm = +21.2940 = +1.0288 = -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", "T00 ERR ... S = 3 Omega = +13.966194038942 eV lamdba = +88.79 nm = +21.3573 = +1.1858 = -8.5769\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3187 dz = -0.6421 |d|^2 = +0.9012 f = +0.3084\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.6224 dy = -0.3187 dz = +0.6421 |d|^2 = +0.9012 f = +0.3084\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 4 Omega = +14.551205121971 eV lamdba = +85.22 nm = +22.7164 = +0.3386 = -8.5038\r\n", @@ -7385,17 +7368,17 @@ "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 = +22.7823 = +0.3231 = -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 = +22.8480 = +0.2778 = -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 ... 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 = +22.8543 = +0.7066 = -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 = +15.014741423126 eV lamdba = +82.59 nm = +22.9067 = +0.6671 = -8.5591\r\n", + "T00 ERR ... S = 8 Omega = +15.014741423125 eV lamdba = +82.59 nm = +22.9067 = +0.6671 = -8.5591\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0181 dy = -0.0439 dz = +0.0305 |d|^2 = +0.0032 f = +0.0012\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 70.5%\r\n", "T00 ERR ... \r\n", @@ -7406,11 +7389,12 @@ "T00 ERR ... S = 10 Omega = +16.031813694298 eV lamdba = +77.35 nm = +23.2251 = +2.2797 = -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 ... 2024-8-28 20:19:31 BSE calculation took 0.018037395 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:31 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-30 5:14:42 BSE calculation took 0.018044599 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:42 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Evaluating interaction between polarregion 1 and qmregion 0" + "T00 ERR ... 2024-8-30 5:14:42 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:42 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... Next State is: s1" ] }, { @@ -7418,7 +7402,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Next State is: s1" + "T00 ERR ... 2024-8-30 5:14:43 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:14:43 CG: #iterations: 2, estimated error: 2.73665623618e-05" ] }, { @@ -7426,14 +7412,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:19:31 CG: #iterations: 2, estimated error: 2.73665623726e-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 ... 2024-8-28 20:19:31 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Writing checkpoint to checkpoint_iter_8.hdf5" + "T00 ERR ... 2024-8-30 5:14:43 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Writing checkpoint to checkpoint_iter_8.hdf5" ] }, { @@ -7441,28 +7424,28 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.41849801e-06 RMS Dmat=0.0003010438461 MaxDmat=0.001733243491\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Region:polarregion 1 is converged deltaE=3.11254254e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:31 --Total Energy all regions -39.72068217\r\n", - "T00 ERR ... 2024-8-28 20:19:31 --Inter Region SCF Iteration 9 of 50\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.418497954e-06 RMS Dmat=0.0003010438459 MaxDmat=0.00173324349\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Region:polarregion 1 is converged deltaE=3.112542537e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:43 --Total Energy all regions -39.72068217\r\n", + "T00 ERR ... 2024-8-30 5:14:43 --Inter Region SCF Iteration 9 of 50\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:43 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:43 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 ... 2024-8-28 20:19:31 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:31 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:43 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", @@ -7472,10 +7455,10 @@ "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 ... 2024-8-28 20:19:31 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:19:31 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:31 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-28 20:19:31 1350 External sites\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:14:43 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:43 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-30 5:14:43 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", @@ -7535,19 +7518,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:32 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:32 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-28 20:19:32 Using hybrid functional with alpha=0.25" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:32 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-28 20:19:32 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:19:32 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:14:43 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:14:43 Calculating atom density for C" ] }, { @@ -7555,7 +7531,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:32 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:14:44 Calculating atom density for H" ] }, { @@ -7563,10 +7539,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:32 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-30 5:14:44 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:32 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:14:44 Iteration 1 of 100" ] }, { @@ -7574,11 +7550,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:32 Total Energy -40.145662034\r\n", - "T00 ERR ... 2024-8-28 20:19:32 DIIs error 0.219656569436\r\n", - "T00 ERR ... 2024-8-28 20:19:32 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.145662034\r\n", + "T00 ERR ... 2024-8-30 5:14:44 DIIs error 0.219656569436\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:32 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:14:44 Iteration 2 of 100" ] }, { @@ -7586,11 +7562,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.1815804354\r\n", - "T00 ERR ... 2024-8-28 20:19:33 DIIs error 0.128764126108\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Delta Etot -0.035918401391\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.1815804354\r\n", + "T00 ERR ... 2024-8-30 5:14:44 DIIs error 0.128764126108\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Delta Etot -0.035918401391\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:14:44 Iteration 3 of 100" ] }, { @@ -7598,11 +7574,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.1980546609\r\n", - "T00 ERR ... 2024-8-28 20:19:33 DIIs error 0.0793380627148\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Delta Etot -0.0164742255418\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.1980546609\r\n", + "T00 ERR ... 2024-8-30 5:14:44 DIIs error 0.0793380627148\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Delta Etot -0.0164742255418\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:14:44 Iteration 4 of 100" ] }, { @@ -7610,11 +7586,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.2287153768\r\n", - "T00 ERR ... 2024-8-28 20:19:33 DIIs error 0.0296186506909\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Delta Etot -0.0306607158465\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.2287153768\r\n", + "T00 ERR ... 2024-8-30 5:14:44 DIIs error 0.0296186506909\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Delta Etot -0.0306607158465\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:14:44 Iteration 5 of 100" ] }, { @@ -7622,11 +7598,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.2286074947\r\n", - "T00 ERR ... 2024-8-28 20:19:33 DIIs error 0.0311986969051\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Delta Etot 0.000107882067411\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.2286074947\r\n", + "T00 ERR ... 2024-8-30 5:14:44 DIIs error 0.0311986969051\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Delta Etot 0.000107882067383\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:14:44 Iteration 6 of 100" ] }, { @@ -7634,11 +7610,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.2309588254\r\n", - "T00 ERR ... 2024-8-28 20:19:33 DIIs error 0.000318947444485\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Delta Etot -0.00235133068766\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.2309588254\r\n", + "T00 ERR ... 2024-8-30 5:14:44 DIIs error 0.000318947444505\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Delta Etot -0.00235133068769\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:14:44 Iteration 7 of 100" ] }, { @@ -7646,11 +7622,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.2309590803\r\n", - "T00 ERR ... 2024-8-28 20:19:33 DIIs error 2.04315894567e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Delta Etot -2.54895979879e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.2309590803\r\n", + "T00 ERR ... 2024-8-30 5:14:44 DIIs error 2.04315894752e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Delta Etot -2.54895923035e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:14:44 Iteration 8 of 100" ] }, { @@ -7658,11 +7634,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.2309590805\r\n", - "T00 ERR ... 2024-8-28 20:19:33 DIIs error 1.08205769786e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Delta Etot -2.43034037339e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.2309590805\r\n", + "T00 ERR ... 2024-8-30 5:14:44 DIIs error 1.08205769936e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Delta Etot -2.43034037339e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:14:44 Iteration 9 of 100" ] }, { @@ -7670,11 +7646,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.2309590809\r\n", - "T00 ERR ... 2024-8-28 20:19:33 DIIs error 3.49759924281e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Delta Etot -3.88901355564e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.2309590809\r\n", + "T00 ERR ... 2024-8-30 5:14:44 DIIs error 3.49759925457e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Delta Etot -3.88943988128e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:14:44 Iteration 10 of 100" ] }, { @@ -7682,11 +7658,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.2309590809\r\n", - "T00 ERR ... 2024-8-28 20:19:33 DIIs error 9.09315443609e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Delta Etot -4.52047288491e-11\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.2309590809\r\n", + "T00 ERR ... 2024-8-30 5:14:44 DIIs error 9.0931543831e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Delta Etot -4.52189397038e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:14:44 Iteration 11 of 100" ] }, { @@ -7694,13 +7670,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.230959081\r\n", - "T00 ERR ... 2024-8-28 20:19:33 DIIs error 1.36306996672e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Delta Etot -3.06243919113e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Total Energy has converged to -3.06243919e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36306997e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Final Single Point Energy -40.230959081 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Final Local Exc contribution -5.18429663115 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Final Non Local Ex contribution -1.63926628975 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.230959081\r\n", + "T00 ERR ... 2024-8-30 5:14:44 DIIs error 1.36307398008e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Delta Etot -3.00559577227e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Total Energy has converged to -3.00559577e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36307398e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Final Single Point Energy -40.230959081 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:44 Final Local Exc contribution -5.18429663115 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:44 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", @@ -7720,17 +7696,17 @@ "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 ... 2024-8-28 20:19:33 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-30 5:14:44 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", + "\t\t dz=-0.0142953891774\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-28 20:19:33 DFT calculation took 1.811685385 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:33 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:33 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:33 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:44 DFT calculation took 1.807923729 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:45 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:45 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:45 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-28 20:19:33 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:45 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", @@ -7745,15 +7721,22 @@ "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 ... 2024-8-28 20:19:33 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-30 5:14:45 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:45 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 ... 2024-8-28 20:19:33 DFT data was created by xtp" + "T00 ERR ... 2024-8-30 5:14:45 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:45 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:45 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -7761,13 +7744,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-30 5:14:45 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-30 5:14:45 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -7775,10 +7755,6 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-28 20:19:33 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", @@ -7798,8 +7774,8 @@ "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 ... 2024-8-28 20:19:33 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:45 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-30 5:14:45 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", @@ -7818,38 +7794,31 @@ "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 ... 2024-8-28 20:19:33 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:33 GW calculation took 0.131207223 seconds." - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:33 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:33 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:33 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:33 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:33 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:33 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:33-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:33- Davidson ran for 0.009731124secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:33-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-30 5:14:45 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:45 GW calculation took 0.133708603 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:45 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:45 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:45 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:45 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:45 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:45 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:45 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:45-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:45- Davidson ran for 0.00735499secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:45-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:45 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 = +22.7900 = -11.1996\r\n", + "T00 ERR ... T = 1 Omega = +11.590450210928 eV lamdba = +106.98 nm = +22.7900 = -11.1996\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 2 Omega = +11.768436915408 eV lamdba = +105.37 nm = +22.9507 = -11.1823\r\n", + "T00 ERR ... T = 2 Omega = +11.768436915407 eV lamdba = +105.37 nm = +22.9507 = -11.1823\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 3 Omega = +11.827074595569 eV lamdba = +104.84 nm = +22.4832 = -10.6561\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 4 Omega = +11.875195227655 eV lamdba = +104.42 nm = +22.4500 = -10.5748\r\n", + "T00 ERR ... T = 4 Omega = +11.875195227654 eV lamdba = +104.42 nm = +22.4500 = -10.5748\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 5 Omega = +13.656657594868 eV lamdba = +90.80 nm = +22.2470 = -8.5903\r\n", "T00 ERR ... \r\n", @@ -7857,7 +7826,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 7 Omega = +13.943259371057 eV lamdba = +88.93 nm = +22.3952 = -8.4520\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +14.129640172461 eV lamdba = +87.76 nm = +22.7313 = -8.6017\r\n", + "T00 ERR ... T = 8 Omega = +14.129640172460 eV lamdba = +87.76 nm = +22.7313 = -8.6017\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 72.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 9 Omega = +14.226372414743 eV lamdba = +87.16 nm = +22.8418 = -8.6154\r\n", @@ -7865,21 +7834,21 @@ "T00 ERR ... T = 10 Omega = +14.374676546668 eV lamdba = +86.26 nm = +22.8660 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:33 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:33 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:33 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:33 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:33 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:33 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:33 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:33-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:33- Davidson ran for 0.00810365secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:33-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-30 5:14:45 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:45 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:45 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:45 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:45 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:45 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:45 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:45 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:45-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:45- Davidson ran for 0.008248684secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:45-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:45 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 = +21.2209 = +0.9776 = -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", @@ -7889,7 +7858,7 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1896 dy = +0.6257 dz = +0.4731 |d|^2 = +0.6513 f = +0.2218\r\n", "T00 ERR ... HOMO-1 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 3 Omega = +13.966211980022 eV lamdba = +88.79 nm = +21.3573 = +1.1860 = -8.5770\r\n", + "T00 ERR ... S = 3 Omega = +13.966211980021 eV lamdba = +88.79 nm = +21.3573 = +1.1860 = -8.5770\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.6224 dy = +0.3190 dz = -0.6421 |d|^2 = +0.9014 f = +0.3084\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.5%\r\n", "T00 ERR ... \r\n", @@ -7906,10 +7875,10 @@ "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 = +22.8543 = +0.7066 = -8.5701\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0540 dy = +0.0878 dz = +0.0594 |d|^2 = +0.0142 f = +0.0052\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0540 dy = -0.0878 dz = -0.0594 |d|^2 = +0.0142 f = +0.0052\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 8 Omega = +15.014770780725 eV lamdba = +82.59 nm = +22.9068 = +0.6670 = -8.5591\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0179 dy = +0.0439 dz = -0.0304 |d|^2 = +0.0032 f = +0.0012\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0179 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 = +15.998982402875 eV lamdba = +77.50 nm = +23.1683 = +2.1886 = -9.3578\r\n", @@ -7919,11 +7888,11 @@ "T00 ERR ... S = 10 Omega = +16.031811994955 eV lamdba = +77.35 nm = +23.2251 = +2.2797 = -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 ... 2024-8-28 20:19:33 BSE calculation took 0.020692809 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:33 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-30 5:14:45 BSE calculation took 0.018177023 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:45 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:33 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -7932,7 +7901,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Evaluating interaction between polarregion 1 and staticregion 2" + "T00 ERR ... 2024-8-30 5:14:45 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:14:45 CG: #iterations: 1, estimated error: 4.81073266933e-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 ... 2024-8-30 5:14:45 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Writing checkpoint to checkpoint_iter_9.hdf5" ] }, { @@ -7940,13 +7916,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:19:34 CG: #iterations: 1, estimated error: 4.8107326693e-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 ... 2024-8-28 20:19:34 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Writing checkpoint to checkpoint_iter_9.hdf5" + "T00 ERR ... Region:qmregion 0 is not converged deltaE=3.12469426e-06 RMS Dmat=0.0001436156628 MaxDmat=0.0008267815803\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Region:polarregion 1 is converged deltaE=1.453495102e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:45 --Total Energy all regions -39.7206776\r\n", + "T00 ERR ... 2024-8-30 5:14:45 --Inter Region SCF Iteration 10 of 50\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Running DFT calculation" ] }, { @@ -7954,28 +7931,20 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=3.124694267e-06 RMS Dmat=0.0001436156627 MaxDmat=0.0008267815801\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Region:polarregion 1 is converged deltaE=1.453495101e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:34 --Total Energy all regions -39.7206776\r\n", - "T00 ERR ... 2024-8-28 20:19:34 --Inter Region SCF Iteration 10 of 50\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Evaluating interaction between qmregion 0 and staticregion 2\r\n", - "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:45 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:45 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 ... 2024-8-28 20:19:34 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:45 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", @@ -7985,17 +7954,10 @@ "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 ... 2024-8-28 20:19:34 Setup invariant parts of Electron Repulsion integrals " - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:34 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-28 20:19:34 1350 External sites\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:14:45 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:45 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-30 5:14:45 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", @@ -8055,10 +8017,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-30 5:14:45 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Using hybrid functional with alpha=0.25" ] }, { @@ -8066,8 +8027,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:19:34 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:14:45 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:14:45 Calculating atom density for C" ] }, { @@ -8075,7 +8037,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:14:46 Calculating atom density for H" ] }, { @@ -8083,10 +8045,19 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:35 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-30 5:14:46 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:35 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:14:46 Iteration 1 of 100" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:46 Total Energy -40.1456604338\r\n", + "T00 ERR ... 2024-8-30 5:14:46 DIIs error 0.219656568785" ] }, { @@ -8094,11 +8065,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.1456604338\r\n", - "T00 ERR ... 2024-8-28 20:19:35 DIIs error 0.219656568785\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:14:46 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:35 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:14:46 Iteration 2 of 100" ] }, { @@ -8106,11 +8075,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.1815788354\r\n", - "T00 ERR ... 2024-8-28 20:19:35 DIIs error 0.128764126716\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Delta Etot -0.035918401647\r\n", + "T00 ERR ... 2024-8-30 5:14:46 Total Energy -40.1815788354\r\n", + "T00 ERR ... 2024-8-30 5:14:46 DIIs error 0.128764126716\r\n", + "T00 ERR ... 2024-8-30 5:14:46 Delta Etot -0.035918401647\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:35 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:14:46 Iteration 3 of 100" ] }, { @@ -8118,11 +8087,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.1980530614\r\n", - "T00 ERR ... 2024-8-28 20:19:35 DIIs error 0.0793380631784\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Delta Etot -0.016474225941\r\n", + "T00 ERR ... 2024-8-30 5:14:46 Total Energy -40.1980530614\r\n", + "T00 ERR ... 2024-8-30 5:14:46 DIIs error 0.0793380631784\r\n", + "T00 ERR ... 2024-8-30 5:14:46 Delta Etot -0.016474225941\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:35 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:14:46 Iteration 4 of 100" ] }, { @@ -8130,11 +8099,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.2287137776\r\n", - "T00 ERR ... 2024-8-28 20:19:35 DIIs error 0.0296185989468\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Delta Etot -0.0306607162725\r\n", + "T00 ERR ... 2024-8-30 5:14:46 Total Energy -40.2287137776\r\n", + "T00 ERR ... 2024-8-30 5:14:46 DIIs error 0.0296185989468\r\n", + "T00 ERR ... 2024-8-30 5:14:46 Delta Etot -0.0306607162725\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:35 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:14:46 Iteration 5 of 100" ] }, { @@ -8142,11 +8111,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.2286058958\r\n", - "T00 ERR ... 2024-8-28 20:19:35 DIIs error 0.0311986456688\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Delta Etot 0.000107881870235\r\n", + "T00 ERR ... 2024-8-30 5:14:46 Total Energy -40.2286058958\r\n", + "T00 ERR ... 2024-8-30 5:14:46 DIIs error 0.0311986456688\r\n", + "T00 ERR ... 2024-8-30 5:14:46 Delta Etot 0.000107881870235\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:35 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:14:46 Iteration 6 of 100" ] }, { @@ -8154,11 +8123,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.2309572264\r\n", - "T00 ERR ... 2024-8-28 20:19:35 DIIs error 0.000318946537675\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Delta Etot -0.00235133061732\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Total Energy -40.2309572264\r\n", + "T00 ERR ... 2024-8-30 5:14:47 DIIs error 0.000318946537685\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Delta Etot -0.00235133061727\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:35 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:14:47 Iteration 7 of 100" ] }, { @@ -8166,11 +8135,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.2309574813\r\n", - "T00 ERR ... 2024-8-28 20:19:35 DIIs error 2.0430456688e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Delta Etot -2.54895070384e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Total Energy -40.2309574813\r\n", + "T00 ERR ... 2024-8-30 5:14:47 DIIs error 2.0430456676e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Delta Etot -2.54895098806e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:35 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:14:47 Iteration 8 of 100" ] }, { @@ -8178,11 +8147,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.2309574815\r\n", - "T00 ERR ... 2024-8-28 20:19:35 DIIs error 1.08204648172e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Delta Etot -2.42934561356e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Total Energy -40.2309574815\r\n", + "T00 ERR ... 2024-8-30 5:14:47 DIIs error 1.08204648021e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Delta Etot -2.42948772211e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:35 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:14:47 Iteration 9 of 100" ] }, { @@ -8190,11 +8159,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.2309574819\r\n", - "T00 ERR ... 2024-8-28 20:19:35 DIIs error 3.49909566437e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:35 Delta Etot -3.88958198982e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Total Energy -40.2309574819\r\n", + "T00 ERR ... 2024-8-30 5:14:47 DIIs error 3.49909564001e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Delta Etot -3.88951093555e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:35 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:14:47 Iteration 10 of 100" ] }, { @@ -8202,11 +8171,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Total Energy -40.230957482\r\n", - "T00 ERR ... 2024-8-28 20:19:36 DIIs error 9.09400770806e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Delta Etot -4.52544668406e-11\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Total Energy -40.230957482\r\n", + "T00 ERR ... 2024-8-30 5:14:47 DIIs error 9.09400760136e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Delta Etot -4.52757831226e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:36 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:14:47 Iteration 11 of 100" ] }, { @@ -8214,13 +8183,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Total Energy -40.230957482\r\n", - "T00 ERR ... 2024-8-28 20:19:36 DIIs error 1.36294720476e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Delta Etot -3.06954461848e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Total Energy has converged to -3.06954462e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3629472e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Final Single Point Energy -40.230957482 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Final Local Exc contribution -5.18429662622 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Final Non Local Ex contribution -1.63926628795 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Total Energy -40.230957482\r\n", + "T00 ERR ... 2024-8-30 5:14:47 DIIs error 1.3629354415e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Delta Etot -3.02691205434e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Total Energy has converged to -3.02691205e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36293544e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Final Single Point Energy -40.230957482 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Final Local Exc contribution -5.18429662622 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:47 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", @@ -8240,17 +8209,17 @@ "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 ... 2024-8-28 20:19:36 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-30 5:14:47 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 ... 2024-8-28 20:19:36 DFT calculation took 1.81086439 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:36 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:36 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:36 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:47 DFT calculation took 1.810227506 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:47 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:47 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:47 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-28 20:19:36 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:47 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", @@ -8265,29 +8234,18 @@ "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 ... 2024-8-28 20:19:36 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-28 20:19:36 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-30 5:14:47 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:47 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 ... 2024-8-28 20:19:36 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:36 Calculated Mmn_beta (3-center-repulsion x orbitals) " - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-30 5:14:47 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Loaded Auxbasis Set aux-def2-svp" ] }, { @@ -8295,10 +8253,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-28 20:19:36 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-30 5:14:47 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:47 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:47 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -8306,6 +8264,10 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-30 5:14:47 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-30 5:14:47 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", @@ -8325,8 +8287,8 @@ "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 ... 2024-8-28 20:19:36 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-28 20:19:36 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:47 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-30 5:14:47 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", @@ -8345,31 +8307,38 @@ "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 ... 2024-8-28 20:19:36 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:36 GW calculation took 0.132946887 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:36 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:36 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:36 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:36 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:36 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:36 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:36 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:36-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:36- Davidson ran for 0.008009052secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:36-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-30 5:14:47 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:47 GW calculation took 0.133259733 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:47 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:47 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:47 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:47 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:47 1 35 \t 1.41e-02 \t 0.00% converged" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:47 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:47 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:47-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:47- Davidson ran for 0.008464613secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:47-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:47 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 = +22.7898 = -11.1995\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 2 Omega = +11.768459600269 eV lamdba = +105.37 nm = +22.9507 = -11.1823\r\n", + "T00 ERR ... T = 2 Omega = +11.768459600268 eV lamdba = +105.37 nm = +22.9507 = -11.1823\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 3 Omega = +11.827147917115 eV lamdba = +104.84 nm = +22.4836 = -10.6565\r\n", + "T00 ERR ... T = 3 Omega = +11.827147917114 eV lamdba = +104.84 nm = +22.4836 = -10.6565\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 4 Omega = +11.875176908407 eV lamdba = +104.42 nm = +22.4497 = -10.5745\r\n", + "T00 ERR ... T = 4 Omega = +11.875176908406 eV lamdba = +104.42 nm = +22.4497 = -10.5745\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 5 Omega = +13.656602547567 eV lamdba = +90.80 nm = +22.2469 = -8.5903\r\n", "T00 ERR ... \r\n", @@ -8377,7 +8346,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 7 Omega = +13.943325046028 eV lamdba = +88.93 nm = +22.3953 = -8.4519\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +14.129617129981 eV lamdba = +87.76 nm = +22.7313 = -8.6017\r\n", + "T00 ERR ... T = 8 Omega = +14.129617129980 eV lamdba = +87.76 nm = +22.7313 = -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 = +22.8418 = -8.6154\r\n", @@ -8385,21 +8354,21 @@ "T00 ERR ... T = 10 Omega = +14.374727953325 eV lamdba = +86.26 nm = +22.8660 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:36 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:36 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:36 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:36 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:36 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:36 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:36 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:36 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:36-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:36- Davidson ran for 0.009212411secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:36-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-30 5:14:47 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:47 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:47 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:47 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:47 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:47 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:47 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:47 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:47-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:47- Davidson ran for 0.008434376secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:47-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:47 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 = +21.2209 = +0.9775 = -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", @@ -8426,24 +8395,25 @@ "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 = +22.8544 = +0.7066 = -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 = +15.014795400449 eV lamdba = +82.59 nm = +22.9068 = +0.6670 = -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 ... S = 8 Omega = +15.014795400448 eV lamdba = +82.59 nm = +22.9068 = +0.6670 = -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 ... HOMO-2 -> LUMO+3 : 70.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 9 Omega = +15.998976143327 eV lamdba = +77.50 nm = +23.1683 = +2.1885 = -9.3578\r\n", + "T00 ERR ... S = 9 Omega = +15.998976143326 eV lamdba = +77.50 nm = +23.1683 = +2.1885 = -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 = +23.2251 = +2.2797 = -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 ... 2024-8-28 20:19:36 BSE calculation took 0.019771118 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:36 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-30 5:14:47 BSE calculation took 0.019560354 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:47 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Evaluating interaction between polarregion 1 and qmregion 0" + "T00 ERR ... 2024-8-30 5:14:47 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... Next State is: s1" ] }, { @@ -8451,7 +8421,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Next State is: s1" + "T00 ERR ... 2024-8-30 5:14:47 Evaluating interaction between polarregion 1 and staticregion 2" ] }, { @@ -8459,14 +8429,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:19:36 CG: #iterations: 1, estimated error: 2.35101934206e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:14:47 CG: #iterations: 1, estimated error: 2.35101934076e-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 ... 2024-8-28 20:19:36 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Writing checkpoint to checkpoint_iter_10.hdf5" + "T00 ERR ... 2024-8-30 5:14:47 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:47 Writing checkpoint to checkpoint_iter_10.hdf5" ] }, { @@ -8474,28 +8443,35 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.355845261e-07 RMS Dmat=6.754438204e-05 MaxDmat=0.000388275172\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Region:polarregion 1 is converged deltaE=7.103651366e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:36 --Total Energy all regions -39.72067635\r\n", - "T00 ERR ... 2024-8-28 20:19:36 --Inter Region SCF Iteration 11 of 50\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=5.355845545e-07 RMS Dmat=6.754438195e-05 MaxDmat=0.0003882751714\r\n", + "T00 ERR ... 2024-8-30 5:14:48 Region:polarregion 1 is converged deltaE=7.10365135e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:48 --Total Energy all regions -39.72067635\r\n", + "T00 ERR ... 2024-8-30 5:14:48 --Inter Region SCF Iteration 11 of 50\r\n", + "T00 ERR ... 2024-8-30 5:14:48 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:48 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:48 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:48 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:48 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 ... 2024-8-28 20:19:36 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:14:48 Loaded DFT Basis Set 3-21G with 17 functions" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:48 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:48 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-30 5:14:48 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-30 5:14:48 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:48 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", @@ -8505,10 +8481,10 @@ "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 ... 2024-8-28 20:19:36 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:19:36 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:36 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-28 20:19:36 1350 External sites\r\n", + "T00 ERR ... 2024-8-30 5:14:48 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:14:48 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:48 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-30 5:14:48 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", @@ -8568,12 +8544,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:19:36 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:14:48 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:48 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-30 5:14:48 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:48 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -8581,7 +8555,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:37 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:14:48 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:14:48 Calculating atom density for C" ] }, { @@ -8589,10 +8564,18 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:37 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-30 5:14:48 Calculating atom density for H" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:48 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:37 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:14:48 Iteration 1 of 100" ] }, { @@ -8600,11 +8583,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:37 Total Energy -40.1456588366\r\n", - "T00 ERR ... 2024-8-28 20:19:37 DIIs error 0.219656567759\r\n", - "T00 ERR ... 2024-8-28 20:19:37 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.1456588366\r\n", + "T00 ERR ... 2024-8-30 5:14:49 DIIs error 0.219656567759\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:37 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:14:49 Iteration 2 of 100" ] }, { @@ -8612,11 +8595,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:37 Total Energy -40.1815772378\r\n", - "T00 ERR ... 2024-8-28 20:19:37 DIIs error 0.1287641267\r\n", - "T00 ERR ... 2024-8-28 20:19:37 Delta Etot -0.0359184011559\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.1815772378\r\n", + "T00 ERR ... 2024-8-30 5:14:49 DIIs error 0.1287641267\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Delta Etot -0.0359184011559\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:37 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:14:49 Iteration 3 of 100" ] }, { @@ -8624,11 +8607,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:37 Total Energy -40.1980514636\r\n", - "T00 ERR ... 2024-8-28 20:19:37 DIIs error 0.0793380633235\r\n", - "T00 ERR ... 2024-8-28 20:19:37 Delta Etot -0.0164742258369\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.1980514636\r\n", + "T00 ERR ... 2024-8-30 5:14:49 DIIs error 0.0793380633235\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Delta Etot -0.0164742258369\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:37 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:14:49 Iteration 4 of 100" ] }, { @@ -8636,11 +8619,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:37 Total Energy -40.2287121796\r\n", - "T00 ERR ... 2024-8-28 20:19:37 DIIs error 0.0296185737691\r\n", - "T00 ERR ... 2024-8-28 20:19:37 Delta Etot -0.0306607159856\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.2287121796\r\n", + "T00 ERR ... 2024-8-30 5:14:49 DIIs error 0.0296185737691\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Delta Etot -0.0306607159857\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:37 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:14:49 Iteration 5 of 100" ] }, { @@ -8648,11 +8631,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Total Energy -40.2286042978\r\n", - "T00 ERR ... 2024-8-28 20:19:38 DIIs error 0.0311986208618\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Delta Etot 0.000107881798883\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.2286042978\r\n", + "T00 ERR ... 2024-8-30 5:14:49 DIIs error 0.0311986208618\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Delta Etot 0.000107881798947\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:38 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:14:49 Iteration 6 of 100" ] }, { @@ -8660,11 +8643,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Total Energy -40.2309556284\r\n", - "T00 ERR ... 2024-8-28 20:19:38 DIIs error 0.000318946182095\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Delta Etot -0.00235133055178\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.2309556284\r\n", + "T00 ERR ... 2024-8-30 5:14:49 DIIs error 0.000318946182\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Delta Etot -0.00235133055181\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:38 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:14:49 Iteration 7 of 100" ] }, { @@ -8672,11 +8655,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Total Energy -40.2309558833\r\n", - "T00 ERR ... 2024-8-28 20:19:38 DIIs error 2.04299058506e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Delta Etot -2.54894828799e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.2309558832\r\n", + "T00 ERR ... 2024-8-30 5:14:49 DIIs error 2.04299058606e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Delta Etot -2.54894736429e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:38 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:14:49 Iteration 8 of 100" ] }, { @@ -8684,11 +8667,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Total Energy -40.2309558835\r\n", - "T00 ERR ... 2024-8-28 20:19:38 DIIs error 1.08204104393e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Delta Etot -2.42856401655e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.2309558835\r\n", + "T00 ERR ... 2024-8-30 5:14:49 DIIs error 1.08204104466e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Delta Etot -2.42948772211e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:38 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:14:49 Iteration 9 of 100" ] }, { @@ -8696,11 +8679,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Total Energy -40.2309558839\r\n", - "T00 ERR ... 2024-8-28 20:19:38 DIIs error 3.4998229915e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Delta Etot -3.88851617572e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.2309558839\r\n", + "T00 ERR ... 2024-8-30 5:14:49 DIIs error 3.49982297825e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Delta Etot -3.88887144709e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:38 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:14:49 Iteration 10 of 100" ] }, { @@ -8708,11 +8691,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Total Energy -40.2309558839\r\n", - "T00 ERR ... 2024-8-28 20:19:38 DIIs error 9.09442030066e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Delta Etot -4.53894699604e-11\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.2309558839\r\n", + "T00 ERR ... 2024-8-30 5:14:49 DIIs error 9.0944203539e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Delta Etot -4.53468373962e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:38 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:14:49 Iteration 11 of 100" ] }, { @@ -8720,13 +8703,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Total Energy -40.2309558839\r\n", - "T00 ERR ... 2024-8-28 20:19:38 DIIs error 1.3628260564e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Delta Etot -2.94164692605e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Total Energy has converged to -2.94164693e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36282606e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Final Single Point Energy -40.2309558839 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Final Local Exc contribution -5.18429662278 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Final Non Local Ex contribution -1.6392662868 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.2309558839\r\n", + "T00 ERR ... 2024-8-30 5:14:49 DIIs error 1.36279449784e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Delta Etot -2.95585778076e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3627945e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Final Single Point Energy -40.2309558839 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Final Local Exc contribution -5.18429662278 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:49 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", @@ -8746,24 +8729,17 @@ "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 ... 2024-8-28 20:19:38 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-30 5:14:49 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 ... 2024-8-28 20:19:38 DFT calculation took 1.802313783 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:38 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:38 GW level range [0:16]" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:38 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:49 DFT calculation took 1.82135223 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:49 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:49 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:49 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-28 20:19:38 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:49 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", @@ -8778,22 +8754,18 @@ "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 ... 2024-8-28 20:19:38 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-28 20:19:38 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-30 5:14:49 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:49 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 ... 2024-8-28 20:19:38 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:38 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:38 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-30 5:14:49 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Loaded Auxbasis Set aux-def2-svp" ] }, { @@ -8801,10 +8773,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-28 20:19:38 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-30 5:14:49 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:49 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:49 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -8812,6 +8784,10 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:49 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-30 5:14:49 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-30 5:14:49 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", @@ -8831,8 +8807,8 @@ "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 ... 2024-8-28 20:19:38 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-28 20:19:38 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:49 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-30 5:14:50 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", @@ -8851,90 +8827,97 @@ "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 ... 2024-8-28 20:19:38 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:38 GW calculation took 0.13099656 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:38 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:38 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:38 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:38 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:38 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:38 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:38 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:38-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:38- Davidson ran for 0.007305662secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:38-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-30 5:14:50 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:50 GW calculation took 0.132011125 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:50 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:50 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:50 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:50 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:50 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:50 2 50 \t 8.59e-04 \t 10.00% converged" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:50 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:50-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:50- Davidson ran for 0.008100647secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:50-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:50 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 = +22.7897 = -11.1994\r\n", + "T00 ERR ... T = 1 Omega = +11.590344971898 eV lamdba = +106.99 nm = +22.7897 = -11.1994\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 2 Omega = +11.768470634381 eV lamdba = +105.37 nm = +22.9508 = -11.1824\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 3 Omega = +11.827182819547 eV lamdba = +104.84 nm = +22.4838 = -10.6567\r\n", + "T00 ERR ... T = 3 Omega = +11.827182819546 eV lamdba = +104.84 nm = +22.4838 = -10.6567\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 4 Omega = +11.875166718334 eV lamdba = +104.42 nm = +22.4496 = -10.5744\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 5 Omega = +13.656575507219 eV lamdba = +90.80 nm = +22.2469 = -8.5903\r\n", + "T00 ERR ... T = 5 Omega = +13.656575507218 eV lamdba = +90.80 nm = +22.2469 = -8.5903\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 6 Omega = +13.750177897105 eV lamdba = +90.18 nm = +22.2952 = -8.5451\r\n", + "T00 ERR ... T = 6 Omega = +13.750177897104 eV lamdba = +90.18 nm = +22.2952 = -8.5451\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 7 Omega = +13.943357642800 eV lamdba = +88.93 nm = +22.3953 = -8.4519\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +14.129606648008 eV lamdba = +87.76 nm = +22.7313 = -8.6017\r\n", + "T00 ERR ... T = 8 Omega = +14.129606648007 eV lamdba = +87.76 nm = +22.7313 = -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 = +22.8418 = -8.6154\r\n", + "T00 ERR ... T = 9 Omega = +14.226405980499 eV lamdba = +87.16 nm = +22.8418 = -8.6154\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 10 Omega = +14.374752757973 eV lamdba = +86.26 nm = +22.8660 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:38 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:38 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:38 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:38 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:38 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:38 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:38 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:38 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:38-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:38- Davidson ran for 0.008150148secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:38-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-30 5:14:50 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:50 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:50 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:50 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:50 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:50 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:50 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:50 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:50-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:50- Davidson ran for 0.01004661secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:50-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:50 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 = +21.2209 = +0.9775 = -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 ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.899873480357 eV lamdba = +89.21 nm = +21.2939 = +1.0286 = -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 = +0.2218\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1892 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 = +13.966246528094 eV lamdba = +88.79 nm = +21.3573 = +1.1861 = -8.5771\r\n", - "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 ... 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 = +14.551119373006 eV lamdba = +85.22 nm = +22.7161 = +0.3388 = -8.5038\r\n", + "T00 ERR ... S = 4 Omega = +14.551119373005 eV lamdba = +85.22 nm = +22.7161 = +0.3388 = -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 = +22.7821 = +0.3233 = -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 ... S = 5 Omega = +14.601149540691 eV lamdba = +84.92 nm = +22.7821 = +0.3233 = -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 = +14.637535725429 eV lamdba = +84.71 nm = +22.8482 = +0.2777 = -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 = +22.8544 = +0.7066 = -8.5701\r\n", + "T00 ERR ... S = 7 Omega = +14.990795226242 eV lamdba = +82.72 nm = +22.8544 = +0.7066 = -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 = +15.014806800725 eV lamdba = +82.59 nm = +22.9069 = +0.6670 = -8.5590\r\n", + "T00 ERR ... S = 8 Omega = +15.014806800724 eV lamdba = +82.59 nm = +22.9069 = +0.6670 = -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", @@ -8945,11 +8928,11 @@ "T00 ERR ... S = 10 Omega = +16.031817507850 eV lamdba = +77.35 nm = +23.2251 = +2.2797 = -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 ... 2024-8-28 20:19:38 BSE calculation took 0.018028709 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:38 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-30 5:14:50 BSE calculation took 0.020675752 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:50 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:38 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -8958,14 +8941,21 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:19:39 CG: #iterations: 1, estimated error: 1.15274917443e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Starting Solving for classical polarization with 1380 degrees of freedom." + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:50 CG: #iterations: 1, estimated error: 1.15274917814e-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 ... 2024-8-28 20:19:39 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Writing checkpoint to checkpoint_iter_11.hdf5" + "T00 ERR ... 2024-8-30 5:14:50 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Writing checkpoint to checkpoint_iter_11.hdf5" ] }, { @@ -8973,23 +8963,23 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.075990625e-06 RMS Dmat=3.268857231e-05 MaxDmat=0.0001881162352\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Region:polarregion 1 is converged deltaE=3.385795546e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:39 --Total Energy all regions -39.72067494\r\n", - "T00 ERR ... 2024-8-28 20:19:39 --Inter Region SCF Iteration 12 of 50\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=1.075990568e-06 RMS Dmat=3.268857254e-05 MaxDmat=0.0001881162365\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Region:polarregion 1 is converged deltaE=3.385795571e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:50 --Total Energy all regions -39.72067494\r\n", + "T00 ERR ... 2024-8-30 5:14:50 --Inter Region SCF Iteration 12 of 50\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:50 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:50 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 ... 2024-8-28 20:19:39 Loaded DFT Basis Set 3-21G with 17 functions" + "T00 ERR ... 2024-8-30 5:14:50 Loaded DFT Basis Set 3-21G with 17 functions" ] }, { @@ -8997,11 +8987,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:50 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", @@ -9011,10 +9001,10 @@ "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 ... 2024-8-28 20:19:39 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:19:39 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:39 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-28 20:19:39 1350 External sites\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:14:50 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:50 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-30 5:14:50 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", @@ -9074,9 +9064,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-8-30 5:14:50 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Using hybrid functional with alpha=0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -9084,9 +9075,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:19:39 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:14:50 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:14:50 Calculating atom density for C" ] }, { @@ -9094,7 +9084,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:14:51 Calculating atom density for H" ] }, { @@ -9102,10 +9092,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:40 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-30 5:14:51 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:40 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:14:51 Iteration 1 of 100" ] }, { @@ -9113,11 +9103,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.1456579855\r\n", - "T00 ERR ... 2024-8-28 20:19:40 DIIs error 0.219656567285\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:14:51 Total Energy -40.1456579855\r\n", + "T00 ERR ... 2024-8-30 5:14:51 DIIs error 0.219656567285\r\n", + "T00 ERR ... 2024-8-30 5:14:51 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:40 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:14:51 Iteration 2 of 100" ] }, { @@ -9125,11 +9115,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.1815763865\r\n", - "T00 ERR ... 2024-8-28 20:19:40 DIIs error 0.128764126699\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Delta Etot -0.0359184009341\r\n", + "T00 ERR ... 2024-8-30 5:14:51 Total Energy -40.1815763865\r\n", + "T00 ERR ... 2024-8-30 5:14:51 DIIs error 0.128764126699\r\n", + "T00 ERR ... 2024-8-30 5:14:51 Delta Etot -0.0359184009342\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:40 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:14:51 Iteration 3 of 100" ] }, { @@ -9137,11 +9127,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.1980506123\r\n", - "T00 ERR ... 2024-8-28 20:19:40 DIIs error 0.0793380633948\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Delta Etot -0.0164742257933\r\n", + "T00 ERR ... 2024-8-30 5:14:51 Total Energy -40.1980506123\r\n", + "T00 ERR ... 2024-8-30 5:14:51 DIIs error 0.0793380633948\r\n", + "T00 ERR ... 2024-8-30 5:14:51 Delta Etot -0.0164742257932\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:40 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:14:51 Iteration 4 of 100" ] }, { @@ -9149,11 +9139,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.2287113281\r\n", - "T00 ERR ... 2024-8-28 20:19:40 DIIs error 0.02961856188\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Delta Etot -0.030660715859\r\n", + "T00 ERR ... 2024-8-30 5:14:51 Total Energy -40.2287113281\r\n", + "T00 ERR ... 2024-8-30 5:14:51 DIIs error 0.02961856188\r\n", + "T00 ERR ... 2024-8-30 5:14:51 Delta Etot -0.030660715859\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:40 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:14:51 Iteration 5 of 100" ] }, { @@ -9161,11 +9151,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.2286034464\r\n", - "T00 ERR ... 2024-8-28 20:19:40 DIIs error 0.0311986091432\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Delta Etot 0.000107881764414\r\n", + "T00 ERR ... 2024-8-30 5:14:51 Total Energy -40.2286034464\r\n", + "T00 ERR ... 2024-8-30 5:14:51 DIIs error 0.0311986091432\r\n", + "T00 ERR ... 2024-8-30 5:14:51 Delta Etot 0.000107881764393\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:40 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:14:51 Iteration 6 of 100" ] }, { @@ -9173,11 +9163,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.2309547769\r\n", - "T00 ERR ... 2024-8-28 20:19:40 DIIs error 0.000318946011596\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Delta Etot -0.00235133052117\r\n", + "T00 ERR ... 2024-8-30 5:14:51 Total Energy -40.2309547769\r\n", + "T00 ERR ... 2024-8-30 5:14:51 DIIs error 0.000318946011543\r\n", + "T00 ERR ... 2024-8-30 5:14:51 Delta Etot -0.00235133052109\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:40 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:14:51 Iteration 7 of 100" ] }, { @@ -9185,11 +9175,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.2309550318\r\n", - "T00 ERR ... 2024-8-28 20:19:40 DIIs error 2.04296438056e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Delta Etot -2.54894530372e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Total Energy -40.2309550318\r\n", + "T00 ERR ... 2024-8-30 5:14:52 DIIs error 2.04296438118e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Delta Etot -2.54894573004e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:40 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:14:52 Iteration 8 of 100" ] }, { @@ -9197,11 +9187,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.230955032\r\n", - "T00 ERR ... 2024-8-28 20:19:40 DIIs error 1.08203845852e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Delta Etot -2.43069564476e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Total Energy -40.230955032\r\n", + "T00 ERR ... 2024-8-30 5:14:52 DIIs error 1.08203845918e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Delta Etot -2.43055353621e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:40 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:14:52 Iteration 9 of 100" ] }, { @@ -9209,11 +9199,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.2309550324\r\n", - "T00 ERR ... 2024-8-28 20:19:40 DIIs error 3.50016891447e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Delta Etot -3.88816090435e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Total Energy -40.2309550324\r\n", + "T00 ERR ... 2024-8-30 5:14:52 DIIs error 3.50016894443e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Delta Etot -3.88787668726e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:40 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:14:52 Iteration 10 of 100" ] }, { @@ -9221,11 +9211,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.2309550325\r\n", - "T00 ERR ... 2024-8-28 20:19:40 DIIs error 9.09461752388e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:40 Delta Etot -4.52970994047e-11\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Total Energy -40.2309550325\r\n", + "T00 ERR ... 2024-8-30 5:14:52 DIIs error 9.0946177128e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Delta Etot -4.53610482509e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:40 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:14:52 Iteration 11 of 100" ] }, { @@ -9233,13 +9223,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Total Energy -40.2309550325\r\n", - "T00 ERR ... 2024-8-28 20:19:41 DIIs error 1.3628518055e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Delta Etot -3.01270119962e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Total Energy has converged to -3.0127012e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36285181e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Final Single Point Energy -40.2309550325 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Final Local Exc contribution -5.18429662116 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Final Non Local Ex contribution -1.63926628625 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Total Energy -40.2309550325\r\n", + "T00 ERR ... 2024-8-30 5:14:52 DIIs error 1.36284056067e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Delta Etot -3.01270119962e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Total Energy has converged to -3.0127012e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36284056e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Final Single Point Energy -40.2309550325 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Final Local Exc contribution -5.18429662116 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:52 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", @@ -9259,17 +9249,17 @@ "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 ... 2024-8-28 20:19:41 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-30 5:14:52 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 ... 2024-8-28 20:19:41 DFT calculation took 1.904580628 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:41 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:41 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:41 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:52 DFT calculation took 1.888455201 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:52 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:52 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:52 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-28 20:19:41 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:52 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", @@ -9284,20 +9274,15 @@ "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 ... 2024-8-28 20:19:41 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-28 20:19:41 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-30 5:14:52 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:52 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 ... 2024-8-28 20:19:41 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Calculating Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-8-30 5:14:52 DFT data was created by xtp" ] }, { @@ -9305,8 +9290,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:41 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-30 5:14:52 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:52 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:52 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -9314,10 +9304,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-28 20:19:41 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-30 5:14:52 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-30 5:14:52 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -9344,8 +9334,8 @@ "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 ... 2024-8-28 20:19:41 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-28 20:19:41 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:52 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-30 5:14:52 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", @@ -9364,23 +9354,23 @@ "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 ... 2024-8-28 20:19:41 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:41 GW calculation took 0.131290896 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:41 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:41 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:41 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:41 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:41 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:41 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:41 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:41-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:41- Davidson ran for 0.007277519secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:41-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-30 5:14:52 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:52 GW calculation took 0.135701038 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:52 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:52 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:52 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:52 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:52 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:52 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:52 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:52-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:52- Davidson ran for 0.00729986secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:52-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:52 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 = +22.7897 = -11.1994\r\n", "T00 ERR ... \r\n", @@ -9396,7 +9386,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 7 Omega = +13.943372794006 eV lamdba = +88.93 nm = +22.3953 = -8.4519\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +14.129601334528 eV lamdba = +87.76 nm = +22.7313 = -8.6017\r\n", + "T00 ERR ... T = 8 Omega = +14.129601334527 eV lamdba = +87.76 nm = +22.7313 = -8.6017\r\n", "T00 ERR ... HOMO-0 -> LUMO+1 : 72.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 9 Omega = +14.226411027887 eV lamdba = +87.16 nm = +22.8418 = -8.6154\r\n", @@ -9404,39 +9394,32 @@ "T00 ERR ... T = 10 Omega = +14.374764553030 eV lamdba = +86.26 nm = +22.8661 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:41 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:41 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:41 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:41 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:41 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:41 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:41 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:41 3 61 \t 3.38e-05 \t 100.00% converged" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:41-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:41- Davidson ran for 0.008187106secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:41-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-30 5:14:52 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:52 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:52 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:52 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:52 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:52 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:52 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:52 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:52-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:52- Davidson ran for 0.008208245secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:52-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:52 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 = +21.2209 = +0.9775 = -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 ... HOMO-0 -> LUMO+0 : 98.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 2 Omega = +13.899865540830 eV lamdba = +89.21 nm = +21.2939 = +1.0286 = -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 = +13.966251916705 eV lamdba = +88.79 nm = +21.3573 = +1.1861 = -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 = +22.7161 = +0.3388 = -8.5038\r\n", @@ -9465,11 +9448,11 @@ "T00 ERR ... S = 10 Omega = +16.031818467738 eV lamdba = +77.35 nm = +23.2251 = +2.2798 = -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 ... 2024-8-28 20:19:41 BSE calculation took 0.018253581 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:41 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-30 5:14:52 BSE calculation took 0.018015589 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:52 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -9478,14 +9461,14 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:19:41 CG: #iterations: 0, estimated error: 2.59639220384e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Evaluating interaction between polarregion 1 and staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:14:52 CG: #iterations: 0, estimated error: 2.59639219685e-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 ... 2024-8-28 20:19:41 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Writing checkpoint to checkpoint_iter_12.hdf5" + "T00 ERR ... 2024-8-30 5:14:52 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Writing checkpoint to checkpoint_iter_12.hdf5" ] }, { @@ -9493,28 +9476,35 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.05740091e-07 RMS Dmat=1.562126853e-05 MaxDmat=8.998904023e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Region:polarregion 1 is converged deltaE=1.407804563e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:41 --Total Energy all regions -39.72067419\r\n", - "T00 ERR ... 2024-8-28 20:19:41 --Inter Region SCF Iteration 13 of 50\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Evaluating interaction between qmregion 0 and polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Evaluating interaction between qmregion 0 and staticregion 2\r\n", + "T00 ERR ... Region:qmregion 0 is not converged deltaE=6.057400768e-07 RMS Dmat=1.562126844e-05 MaxDmat=8.998903967e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Region:polarregion 1 is converged deltaE=1.407804555e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:52 --Total Energy all regions -39.72067419\r\n", + "T00 ERR ... 2024-8-30 5:14:52 --Inter Region SCF Iteration 13 of 50\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Evaluating interaction between qmregion 0 and polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Evaluating interaction between qmregion 0 and staticregion 2\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:52 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:52 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 ... 2024-8-28 20:19:41 Loaded DFT Basis Set 3-21G with 17 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Total number of electrons: 10\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Smallest value of AOOverlap matrix is 0.03364074275\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Convergence Options:\r\n", + "T00 ERR ... H +29.6200 +0.7500 +6.2000" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Loaded DFT Basis Set 3-21G with 17 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Total number of electrons: 10\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Smallest value of AOOverlap matrix is 0.03364074275\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:52 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", @@ -9524,10 +9514,10 @@ "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 ... 2024-8-28 20:19:41 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:19:41 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:41 Nuclear Repulsion Energy is 13.4434088\r\n", - "T00 ERR ... 2024-8-28 20:19:41 1350 External sites\r\n", + "T00 ERR ... 2024-8-30 5:14:52 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:14:52 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:52 Nuclear Repulsion Energy is 13.4434088\r\n", + "T00 ERR ... 2024-8-30 5:14:52 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", @@ -9587,12 +9577,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Nuclei-external site interaction energy 0.0204347161\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Using hybrid functional with alpha=0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:19:41 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:14:53 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:14:53 Nuclei-external site interaction energy 0.0204347161\r\n", + "T00 ERR ... 2024-8-30 5:14:53 Using hybrid functional with alpha=0.25" ] }, { @@ -9600,7 +9587,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:42 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:14:53 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-30 5:14:53 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:14:53 Calculating atom density for C" ] }, { @@ -9608,10 +9597,18 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:42 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-30 5:14:53 Calculating atom density for H" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:53 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:42 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:14:53 Iteration 1 of 100" ] }, { @@ -9619,11 +9616,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:42 Total Energy -40.1456570578\r\n", - "T00 ERR ... 2024-8-28 20:19:42 DIIs error 0.219656567344\r\n", - "T00 ERR ... 2024-8-28 20:19:42 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:14:53 Total Energy -40.1456570578\r\n", + "T00 ERR ... 2024-8-30 5:14:53 DIIs error 0.219656567344\r\n", + "T00 ERR ... 2024-8-30 5:14:53 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:42 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:14:53 Iteration 2 of 100" ] }, { @@ -9631,11 +9628,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:42 Total Energy -40.1815754588\r\n", - "T00 ERR ... 2024-8-28 20:19:42 DIIs error 0.128764126813\r\n", - "T00 ERR ... 2024-8-28 20:19:42 Delta Etot -0.0359184010677\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.1815754588\r\n", + "T00 ERR ... 2024-8-30 5:14:54 DIIs error 0.128764126813\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Delta Etot -0.0359184010677\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:42 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:14:54 Iteration 3 of 100" ] }, { @@ -9643,11 +9640,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:42 Total Energy -40.1980496847\r\n", - "T00 ERR ... 2024-8-28 20:19:42 DIIs error 0.0793380634538\r\n", - "T00 ERR ... 2024-8-28 20:19:42 Delta Etot -0.016474225885\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.1980496847\r\n", + "T00 ERR ... 2024-8-30 5:14:54 DIIs error 0.0793380634538\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Delta Etot -0.016474225885\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:42 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:14:54 Iteration 4 of 100" ] }, { @@ -9655,11 +9652,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:42 Total Energy -40.2287104007\r\n", - "T00 ERR ... 2024-8-28 20:19:42 DIIs error 0.0296185567801\r\n", - "T00 ERR ... 2024-8-28 20:19:42 Delta Etot -0.0306607159878\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.2287104007\r\n", + "T00 ERR ... 2024-8-30 5:14:54 DIIs error 0.0296185567801\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Delta Etot -0.0306607159877\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:42 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:14:54 Iteration 5 of 100" ] }, { @@ -9667,11 +9664,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:42 Total Energy -40.228602519\r\n", - "T00 ERR ... 2024-8-28 20:19:42 DIIs error 0.0311986040824\r\n", - "T00 ERR ... 2024-8-28 20:19:42 Delta Etot 0.000107881740554\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.228602519\r\n", + "T00 ERR ... 2024-8-30 5:14:54 DIIs error 0.0311986040824\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Delta Etot 0.00010788174054\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:42 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:14:54 Iteration 6 of 100" ] }, { @@ -9679,11 +9676,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Total Energy -40.2309538495\r\n", - "T00 ERR ... 2024-8-28 20:19:43 DIIs error 0.000318945907406\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Delta Etot -0.00235133051962\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.2309538495\r\n", + "T00 ERR ... 2024-8-30 5:14:54 DIIs error 0.00031894590739\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Delta Etot -0.00235133051963\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:43 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:14:54 Iteration 7 of 100" ] }, { @@ -9691,11 +9688,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Total Energy -40.2309541044\r\n", - "T00 ERR ... 2024-8-28 20:19:43 DIIs error 2.04295313128e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Delta Etot -2.54894416685e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.2309541044\r\n", + "T00 ERR ... 2024-8-30 5:14:54 DIIs error 2.04295312907e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Delta Etot -2.54894473528e-07\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:43 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:14:54 Iteration 8 of 100" ] }, { @@ -9703,11 +9700,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Total Energy -40.2309541046\r\n", - "T00 ERR ... 2024-8-28 20:19:43 DIIs error 1.08203733641e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Delta Etot -2.43034037339e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.2309541046\r\n", + "T00 ERR ... 2024-8-30 5:14:54 DIIs error 1.08203733818e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Delta Etot -2.4300561563e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:43 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:14:54 Iteration 9 of 100" ] }, { @@ -9715,11 +9712,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Total Energy -40.230954105\r\n", - "T00 ERR ... 2024-8-28 20:19:43 DIIs error 3.50031735783e-06\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Delta Etot -3.88858722999e-10\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.230954105\r\n", + "T00 ERR ... 2024-8-30 5:14:54 DIIs error 3.50031739079e-06\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Delta Etot -3.88851617572e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:43 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:14:54 Iteration 10 of 100" ] }, { @@ -9727,11 +9724,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Total Energy -40.2309541051\r\n", - "T00 ERR ... 2024-8-28 20:19:43 DIIs error 9.09470085199e-07\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Delta Etot -4.53681536783e-11\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.2309541051\r\n", + "T00 ERR ... 2024-8-30 5:14:54 DIIs error 9.09470106791e-07\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Delta Etot -4.53397319689e-11\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:43 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:14:54 Iteration 11 of 100" ] }, { @@ -9739,13 +9736,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Total Energy -40.2309541051\r\n", - "T00 ERR ... 2024-8-28 20:19:43 DIIs error 1.36280349614e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Delta Etot -2.97006863548e-12\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Total Energy has converged to -2.97006864e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3628035e-09\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Final Single Point Energy -40.2309541051 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Final Local Exc contribution -5.18429662085 Ha\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Final Non Local Ex contribution -1.63926628612 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.2309541051\r\n", + "T00 ERR ... 2024-8-30 5:14:54 DIIs error 1.3628041905e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Delta Etot -3.00559577227e-12\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Total Energy has converged to -3.00559577e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36280419e-09\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Final Single Point Energy -40.2309541051 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Final Local Exc contribution -5.18429662085 Ha\r\n", + "T00 ERR ... 2024-8-30 5:14:54 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", @@ -9765,24 +9762,17 @@ "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 ... 2024-8-28 20:19:43 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-30 5:14:54 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" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:19:43 DFT calculation took 1.808815775 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:43 RPA level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:43 GW level range [0:16]\r\n", - "T00 ERR ... 2024-8-28 20:19:43 BSE level range occ[0:4] virt[5:16]\r\n", + "T00 ERR ... Writing result to temp.orb\r\n", + "T00 ERR ... 2024-8-30 5:14:54 DFT calculation took 1.813062606 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:54 RPA level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:54 GW level range [0:16]\r\n", + "T00 ERR ... 2024-8-30 5:14:54 BSE level range occ[0:4] virt[5:16]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-28 20:19:43 BSE Hamiltonian has size 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:54 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", @@ -9797,22 +9787,18 @@ "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 ... 2024-8-28 20:19:43 Using 2 threads\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-28 20:19:43 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-30 5:14:54 Using 2 threads\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:14:54 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 ... 2024-8-28 20:19:43 DFT data was created by xtp\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Filled DFT Basis of size 17\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Filled Auxbasis of size 104\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:43 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", - "T00 ERR ... 2024-8-28 20:19:43 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-30 5:14:54 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Filled DFT Basis of size 17\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Loaded Auxbasis Set aux-def2-svp" ] }, { @@ -9820,10 +9806,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-28 20:19:43 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Scissor shifting DFT energies by: 0 Hrt" + "T00 ERR ... 2024-8-30 5:14:54 Filled Auxbasis of size 104\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Calculating Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:54 Calculated Mmn_beta (3-center-repulsion x orbitals) \r\n", + "T00 ERR ... 2024-8-30 5:14:54 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -9831,6 +9817,10 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-30 5:14:54 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-30 5:14:54 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", @@ -9850,8 +9840,8 @@ "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 ... 2024-8-28 20:19:43 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-28 20:19:43 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:54 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-30 5:14:54 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", @@ -9870,25 +9860,32 @@ "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 ... 2024-8-28 20:19:43 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:43 GW calculation took 0.134313219 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:43 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:43 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:43 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:43 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:43 1 35 \t 1.41e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:43 2 50 \t 8.59e-04 \t 10.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:43 3 62 \t 2.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:43-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:43- Davidson ran for 0.007229149secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:43-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Solved BSE for triplets \r\n", + "T00 ERR ... 2024-8-30 5:14:54 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:54 GW calculation took 0.134951875 seconds." + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:54 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:54 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:54 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:54 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:54 1 35 \t 1.41e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:54 2 50 \t 8.59e-04 \t 10.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:54 3 62 \t 2.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:54-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:54- Davidson ran for 0.009856747secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:54-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Solved BSE for triplets \r\n", "T00 ERR ... ====== triplet energies (eV) ====== \r\n", - "T00 ERR ... T = 1 Omega = +11.590322009246 eV lamdba = +106.99 nm = +22.7896 = -11.1994\r\n", + "T00 ERR ... T = 1 Omega = +11.590322009247 eV lamdba = +106.99 nm = +22.7896 = -11.1994\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 2 Omega = +11.768478789870 eV lamdba = +105.37 nm = +22.9508 = -11.1824\r\n", "T00 ERR ... \r\n", @@ -9900,42 +9897,42 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 6 Omega = +13.750151204386 eV lamdba = +90.18 nm = +22.2952 = -8.5451\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 7 Omega = +13.943379288665 eV lamdba = +88.93 nm = +22.3953 = -8.4519\r\n", + "T00 ERR ... T = 7 Omega = +13.943379288664 eV lamdba = +88.93 nm = +22.3953 = -8.4519\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +14.129599168816 eV lamdba = +87.76 nm = +22.7313 = -8.6017\r\n", + "T00 ERR ... T = 8 Omega = +14.129599168817 eV lamdba = +87.76 nm = +22.7313 = -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 = +22.8418 = -8.6154\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 10 Omega = +14.374769677448 eV lamdba = +86.26 nm = +22.8661 = -8.4913\r\n", + "T00 ERR ... T = 10 Omega = +14.374769677449 eV lamdba = +86.26 nm = +22.8661 = -8.4913\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 56.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:19:43 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:19:43 Davidson Solver using 2 threads.\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:19:43 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Matrix size : 120x120\r\n", - "T00 ERR ... 2024-8-28 20:19:43 iter\tSearch Space\tNorm\r\n", - "T00 ERR ... 2024-8-28 20:19:43 0 20 \t 1.28e-01 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:43 1 35 \t 1.29e-02 \t 0.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:43 2 50 \t 9.32e-04 \t 40.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:43 3 61 \t 3.38e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:19:43-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:43- Davidson ran for 0.008056141secs.\r\n", - "T00 ERR ... 2024-8-28 20:19:43-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Solved BSE for singlets \r\n", + "T00 ERR ... 2024-8-30 5:14:54 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:14:54 Davidson Solver using 2 threads.\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:14:54 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Matrix size : 120x120\r\n", + "T00 ERR ... 2024-8-30 5:14:54 iter\tSearch Space\tNorm\r\n", + "T00 ERR ... 2024-8-30 5:14:54 0 20 \t 1.28e-01 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:54 1 35 \t 1.29e-02 \t 0.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:54 2 50 \t 9.32e-04 \t 40.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:54 3 61 \t 3.38e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:14:54-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:54- Davidson ran for 0.008205099secs.\r\n", + "T00 ERR ... 2024-8-30 5:14:54-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Solved BSE for singlets \r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", "T00 ERR ... S = 1 Omega = +13.838497169351 eV lamdba = +89.61 nm = +21.2209 = +0.9775 = -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 = +21.2939 = +1.0286 = -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 = +21.3574 = +1.1861 = -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 = +22.7161 = +0.3388 = -8.5038\r\n", @@ -9962,13 +9959,13 @@ "T00 ERR ... HOMO-2 -> LUMO+1 : 60.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 10 Omega = +16.031818856019 eV lamdba = +77.35 nm = +23.2251 = +2.2798 = -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 ... 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 ... 2024-8-28 20:19:43 BSE calculation took 0.017703438 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:19:43 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-30 5:14:54 BSE calculation took 0.020669208 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:14:54 GWBSE calculation finished \r\n", "T00 ERR ... Next State is: s1\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Evaluating polarregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Evaluating interaction between polarregion 1 and qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Evaluating polarregion 1\r\n", + "T00 ERR ... 2024-8-30 5:14:54 Evaluating interaction between polarregion 1 and qmregion 0\r\n", "T00 ERR ... Next State is: s1" ] }, @@ -9977,14 +9974,21 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Evaluating interaction between polarregion 1 and staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:19:43 CG: #iterations: 0, estimated error: 1.32052617853e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:55 Evaluating interaction between polarregion 1 and staticregion 2" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:14:55 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:14:55 CG: #iterations: 0, estimated error: 1.3205261581e-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 ... 2024-8-28 20:19:43 Evaluating staticregion 2\r\n", - "T00 ERR ... 2024-8-28 20:19:43 Writing checkpoint to checkpoint_iter_13.hdf5" + "T00 ERR ... 2024-8-30 5:14:55 Evaluating staticregion 2\r\n", + "T00 ERR ... 2024-8-30 5:14:55 Writing checkpoint to checkpoint_iter_13.hdf5" ] }, { @@ -9992,10 +9996,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... Region:qmregion 0 is converged deltaE=8.250861967e-07 RMS Dmat=6.674984019e-06 MaxDmat=3.834895767e-05\r\n", - "T00 ERR ... 2024-8-28 20:19:44 Region:polarregion 1 is converged deltaE=8.901880427e-08\r\n", - "T00 ERR ... 2024-8-28 20:19:44 --Total Energy all regions -39.72067327\r\n", - "T00 ERR ... 2024-8-28 20:19:44 Job converged after 13 iterations.\r\n", + "T00 ERR ... Region:qmregion 0 is converged deltaE=8.250862109e-07 RMS Dmat=6.67498384e-06 MaxDmat=3.834895664e-05\r\n", + "T00 ERR ... 2024-8-30 5:14:55 Region:polarregion 1 is converged deltaE=8.901880194e-08\r\n", + "T00 ERR ... 2024-8-30 5:14:55 --Total Energy all regions -39.72067327\r\n", + "T00 ERR ... 2024-8-30 5:14:55 Job converged after 13 iterations.\r\n", "T00 ERR ... Next State is: s1\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", @@ -10055,10 +10059,10 @@ "execution_count": 28, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:19:44.653987Z", - "iopub.status.busy": "2024-08-28T20:19:44.653782Z", - "iopub.status.idle": "2024-08-28T20:19:44.656776Z", - "shell.execute_reply": "2024-08-28T20:19:44.656158Z" + "iopub.execute_input": "2024-08-30T05:14:56.016450Z", + "iopub.status.busy": "2024-08-30T05:14:56.016029Z", + "iopub.status.idle": "2024-08-30T05:14:56.018993Z", + "shell.execute_reply": "2024-08-30T05:14:56.018329Z" } }, "outputs": [], diff --git a/_sources/xtp-tutorials/QMMM_LAMMPS.ipynb.txt b/_sources/xtp-tutorials/QMMM_LAMMPS.ipynb.txt index 5a6d1fd88..76d60f9c5 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": "2024-08-28T20:19:47.035304Z", - "iopub.status.busy": "2024-08-28T20:19:47.035119Z", - "iopub.status.idle": "2024-08-28T20:19:47.164981Z", - "shell.execute_reply": "2024-08-28T20:19:47.164326Z" + "iopub.execute_input": "2024-08-30T05:14:58.421676Z", + "iopub.status.busy": "2024-08-30T05:14:58.421474Z", + "iopub.status.idle": "2024-08-30T05:14:58.552414Z", + "shell.execute_reply": "2024-08-30T05:14:58.551726Z" } }, "outputs": [ @@ -61,7 +61,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Runs excitation/charge transport tools\r\n", "\r\n", @@ -117,10 +117,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:19:47.168341Z", - "iopub.status.busy": "2024-08-28T20:19:47.168131Z", - "iopub.status.idle": "2024-08-28T20:19:47.278716Z", - "shell.execute_reply": "2024-08-28T20:19:47.278040Z" + "iopub.execute_input": "2024-08-30T05:14:58.556288Z", + "iopub.status.busy": "2024-08-30T05:14:58.556061Z", + "iopub.status.idle": "2024-08-30T05:14:58.667217Z", + "shell.execute_reply": "2024-08-30T05:14:58.666623Z" } }, "outputs": [], @@ -141,10 +141,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:19:47.281624Z", - "iopub.status.busy": "2024-08-28T20:19:47.281239Z", - "iopub.status.idle": "2024-08-28T20:19:49.830373Z", - "shell.execute_reply": "2024-08-28T20:19:49.829695Z" + "iopub.execute_input": "2024-08-30T05:14:58.670658Z", + "iopub.status.busy": "2024-08-30T05:14:58.670191Z", + "iopub.status.idle": "2024-08-30T05:15:01.296333Z", + "shell.execute_reply": "2024-08-30T05:15:01.295689Z" } }, "outputs": [], @@ -173,10 +173,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:19:49.833580Z", - "iopub.status.busy": "2024-08-28T20:19:49.833188Z", - "iopub.status.idle": "2024-08-28T20:19:51.049525Z", - "shell.execute_reply": "2024-08-28T20:19:51.048990Z" + "iopub.execute_input": "2024-08-30T05:15:01.299872Z", + "iopub.status.busy": "2024-08-30T05:15:01.299460Z", + "iopub.status.idle": "2024-08-30T05:15:02.520502Z", + "shell.execute_reply": "2024-08-30T05:15:02.519870Z" } }, "outputs": [ @@ -191,7 +191,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... mapchecker\r\n", @@ -264,10 +264,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:19:51.052351Z", - "iopub.status.busy": "2024-08-28T20:19:51.052142Z", - "iopub.status.idle": "2024-08-28T20:19:51.178030Z", - "shell.execute_reply": "2024-08-28T20:19:51.177538Z" + "iopub.execute_input": "2024-08-30T05:15:02.523587Z", + "iopub.status.busy": "2024-08-30T05:15:02.523368Z", + "iopub.status.idle": "2024-08-30T05:15:02.650481Z", + "shell.execute_reply": "2024-08-30T05:15:02.649844Z" } }, "outputs": [ @@ -296,10 +296,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:19:51.180495Z", - "iopub.status.busy": "2024-08-28T20:19:51.180294Z", - "iopub.status.idle": "2024-08-28T20:19:53.261889Z", - "shell.execute_reply": "2024-08-28T20:19:53.261308Z" + "iopub.execute_input": "2024-08-30T05:15:02.653467Z", + "iopub.status.busy": "2024-08-30T05:15:02.653091Z", + "iopub.status.idle": "2024-08-30T05:15:04.801255Z", + "shell.execute_reply": "2024-08-30T05:15:04.800575Z" } }, "outputs": [ @@ -314,7 +314,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... neighborlist\r\n", @@ -328,7 +328,13 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n", + ".... \r\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ "... neighborlist\r\n", " Using 1 threads\r\n", "Evaluating 1000 segments for neighborlist. \r\n", @@ -336,7 +342,7 @@ " ... ... Evaluating \r\n", "0% 10 20 30 40 50 60 70 80 90 100%\r\n", "|----|----|----|----|----|----|----|----|----|----|\r\n", - "**" + "****" ] }, { @@ -364,7 +370,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "******" + "*******" ] }, { @@ -378,14 +384,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "*********" + "************" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "*************\r\n", + "*******\r\n", "\r\n" ] }, @@ -415,10 +421,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:19:53.264704Z", - "iopub.status.busy": "2024-08-28T20:19:53.264516Z", - "iopub.status.idle": "2024-08-28T20:19:54.889479Z", - "shell.execute_reply": "2024-08-28T20:19:54.888903Z" + "iopub.execute_input": "2024-08-30T05:15:04.804682Z", + "iopub.status.busy": "2024-08-30T05:15:04.804272Z", + "iopub.status.idle": "2024-08-30T05:15:06.462051Z", + "shell.execute_reply": "2024-08-30T05:15:06.461400Z" } }, "outputs": [ @@ -433,7 +439,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... einternal\r\n", @@ -481,10 +487,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:19:54.892092Z", - "iopub.status.busy": "2024-08-28T20:19:54.891889Z", - "iopub.status.idle": "2024-08-28T20:19:55.813891Z", - "shell.execute_reply": "2024-08-28T20:19:55.813253Z" + "iopub.execute_input": "2024-08-30T05:15:06.465160Z", + "iopub.status.busy": "2024-08-30T05:15:06.464958Z", + "iopub.status.idle": "2024-08-30T05:15:07.425201Z", + "shell.execute_reply": "2024-08-30T05:15:07.424587Z" } }, "outputs": [ @@ -499,7 +505,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -572,10 +578,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:19:55.817274Z", - "iopub.status.busy": "2024-08-28T20:19:55.817066Z", - "iopub.status.idle": "2024-08-28T20:19:56.380513Z", - "shell.execute_reply": "2024-08-28T20:19:56.379868Z" + "iopub.execute_input": "2024-08-30T05:15:07.428492Z", + "iopub.status.busy": "2024-08-30T05:15:07.428251Z", + "iopub.status.idle": "2024-08-30T05:15:07.996640Z", + "shell.execute_reply": "2024-08-30T05:15:07.995954Z" } }, "outputs": [], @@ -599,10 +605,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:19:56.383720Z", - "iopub.status.busy": "2024-08-28T20:19:56.383231Z", - "iopub.status.idle": "2024-08-28T20:20:00.079891Z", - "shell.execute_reply": "2024-08-28T20:20:00.079199Z" + "iopub.execute_input": "2024-08-30T05:15:08.000109Z", + "iopub.status.busy": "2024-08-30T05:15:07.999623Z", + "iopub.status.idle": "2024-08-30T05:15:11.779706Z", + "shell.execute_reply": "2024-08-30T05:15:11.779023Z" } }, "outputs": [ @@ -617,7 +623,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -667,18 +673,8 @@ "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 ... 2024-8-28 20:19:57 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-28 20:19:57 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:19:57 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 ... 2024-8-28 20:19:57 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-30 5:15:9 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. " ] }, { @@ -686,6 +682,16 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... 2024-8-30 5:15:9 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:15:9 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 ... 2024-8-30 5:15:9 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:15:9 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", @@ -693,37 +699,22 @@ "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 ... 2024-8-28 20:19:57 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-28 20:19:57 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:19:57 CG: #iterations: 7, estimated error: 2.932571714e-05\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-30 5:15:9 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:15:9 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 ... 2024-8-28 20:19:57 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:15:9 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", - "T00 ERR ... Next job: ID = 2\r\n", - "T00 ERR ... Regions created\r\n", - "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= 1\r\n", - "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-28 20:19:57 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:19:57 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 ... 2024-8-28 20:19:57 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... Next job: ID = 2" ] }, { @@ -731,6 +722,21 @@ "output_type": "stream", "text": [ "\r\n", + "T00 ERR ... Regions created\r\n", + "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= 1\r\n", + "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-30 5:15:9 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:15:9 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 ... 2024-8-30 5:15:9 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:15:9 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", @@ -738,18 +744,25 @@ "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 ... 2024-8-28 20:19:57 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-28 20:19:57 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Evaluating polarregion 0\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Evaluating interaction between polarregion 0 and staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", - "T00 ERR ... 2024-8-28 20:19:57 CG: #iterations: 5, estimated error: 3.321625188e-05\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-30 5:15:9 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Evaluating polarregion 0\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Evaluating interaction between polarregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Starting Solving for classical polarization with 54 degrees of freedom.\r\n", + "T00 ERR ... 2024-8-30 5:15:9 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 ... 2024-8-28 20:19:57 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:19:57 Writing checkpoint to checkpoint_iter_1.hdf5\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:15:9 Writing checkpoint to checkpoint_iter_1.hdf5" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job" @@ -799,7 +812,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -860,10 +873,10 @@ "execution_count": 11, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:20:00.083294Z", - "iopub.status.busy": "2024-08-28T20:20:00.082832Z", - "iopub.status.idle": "2024-08-28T20:20:01.382896Z", - "shell.execute_reply": "2024-08-28T20:20:01.382338Z" + "iopub.execute_input": "2024-08-30T05:15:11.782952Z", + "iopub.status.busy": "2024-08-30T05:15:11.782723Z", + "iopub.status.idle": "2024-08-30T05:15:13.091644Z", + "shell.execute_reply": "2024-08-30T05:15:13.091004Z" } }, "outputs": [ @@ -878,7 +891,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... eanalyze\r\n", @@ -950,10 +963,10 @@ "execution_count": 12, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:20:01.385805Z", - "iopub.status.busy": "2024-08-28T20:20:01.385614Z", - "iopub.status.idle": "2024-08-28T20:20:01.496786Z", - "shell.execute_reply": "2024-08-28T20:20:01.496273Z" + "iopub.execute_input": "2024-08-30T05:15:13.095033Z", + "iopub.status.busy": "2024-08-30T05:15:13.094568Z", + "iopub.status.idle": "2024-08-30T05:15:13.206654Z", + "shell.execute_reply": "2024-08-30T05:15:13.206010Z" } }, "outputs": [ @@ -987,10 +1000,10 @@ "execution_count": 13, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:20:01.499842Z", - "iopub.status.busy": "2024-08-28T20:20:01.499345Z", - "iopub.status.idle": "2024-08-28T20:20:01.609976Z", - "shell.execute_reply": "2024-08-28T20:20:01.609272Z" + "iopub.execute_input": "2024-08-30T05:15:13.209886Z", + "iopub.status.busy": "2024-08-30T05:15:13.209642Z", + "iopub.status.idle": "2024-08-30T05:15:13.321442Z", + "shell.execute_reply": "2024-08-30T05:15:13.320805Z" } }, "outputs": [ @@ -1040,10 +1053,10 @@ "execution_count": 14, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:20:01.614067Z", - "iopub.status.busy": "2024-08-28T20:20:01.613010Z", - "iopub.status.idle": "2024-08-28T20:20:02.801547Z", - "shell.execute_reply": "2024-08-28T20:20:02.800904Z" + "iopub.execute_input": "2024-08-30T05:15:13.324950Z", + "iopub.status.busy": "2024-08-30T05:15:13.324731Z", + "iopub.status.idle": "2024-08-30T05:15:14.520502Z", + "shell.execute_reply": "2024-08-30T05:15:14.519782Z" } }, "outputs": [ @@ -1058,7 +1071,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", @@ -1115,10 +1128,10 @@ "execution_count": 15, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:20:02.804875Z", - "iopub.status.busy": "2024-08-28T20:20:02.804690Z", - "iopub.status.idle": "2024-08-28T20:20:25.470581Z", - "shell.execute_reply": "2024-08-28T20:20:25.470004Z" + "iopub.execute_input": "2024-08-30T05:15:14.523770Z", + "iopub.status.busy": "2024-08-30T05:15:14.523557Z", + "iopub.status.idle": "2024-08-30T05:15:37.303541Z", + "shell.execute_reply": "2024-08-30T05:15:37.302917Z" } }, "outputs": [ @@ -1133,7 +1146,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... eqm\r\n", @@ -1173,7 +1186,7 @@ "text": [ "\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2024-8-28 20:20:3 Evaluating site 0\r\n", + "T00 ERR ... 2024-8-30 5:15:15 Evaluating site 0\r\n", "T00 ERR ... Running DFT" ] }, @@ -1199,8 +1212,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:20:11 Calculated Densities at Numerical Grid, Number of electrons is -6.77704e-08\r\n", - "T00 ERR ... 2024-8-28 20:20:11 Calculating ESP at CHELPG grid points" + "T00 ERR ... 2024-8-30 5:15:22 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08\r\n", + "T00 ERR ... 2024-8-30 5:15:22 Calculating ESP at CHELPG grid points" ] }, { @@ -1208,22 +1221,29 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:20:14 Netcharge constrained to 0\r\n", - "T00 ERR ... Sum of fitted charges: 9.71445e-16\r\n", + "T00 ERR ... 2024-8-30 5:15:26 Netcharge constrained to -0\r\n", + "T00 ERR ... Sum of fitted charges: -9.57567e-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", - "\t\t dx = +0.6800 dy = -0.1553 dz = +0.2850 |d|^2 = +0.5678\r\n", + "\t\t dx = -0.6800 dy = +0.1553 dz = -0.2850 |d|^2 = +0.5678\r\n", "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", + "\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 ... 2024-8-28 20:20:14 Finished evaluating site 0\r\n", - "T00 ERR ... Saving data to molecule_0.orb\r\n", + "T00 ERR ... 2024-8-30 5:15:26 Finished evaluating site 0\r\n", + "T00 ERR ... Saving data to molecule_0.orb" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", "T00 ERR ... Reporting job results\r\n", "\r\n", "T00 ERR ... Requesting next job\r\n", "T00 ERR ... Next job: ID = 1\r\n", - "T00 ERR ... 2024-8-28 20:20:14 Evaluating site 1\r\n", + "T00 ERR ... 2024-8-30 5:15:26 Evaluating site 1\r\n", "T00 ERR ... Running DFT" ] }, @@ -1249,8 +1269,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:20:22 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n", - "T00 ERR ... 2024-8-28 20:20:22 Calculating ESP at CHELPG grid points" + "T00 ERR ... 2024-8-30 5:15:33 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n", + "T00 ERR ... 2024-8-30 5:15:33 Calculating ESP at CHELPG grid points" ] }, { @@ -1258,8 +1278,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:20:25 Netcharge constrained to 0\r\n", - "T00 ERR ... Sum of fitted charges: 7.63278e-16\r\n", + "T00 ERR ... 2024-8-30 5:15:37 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", @@ -1267,7 +1287,7 @@ "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 ... 2024-8-28 20:20:25 Finished evaluating site 1\r\n", + "T00 ERR ... 2024-8-30 5:15:37 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", @@ -1332,10 +1352,10 @@ "execution_count": 16, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:20:25.473994Z", - "iopub.status.busy": "2024-08-28T20:20:25.473790Z", - "iopub.status.idle": "2024-08-28T20:20:27.727286Z", - "shell.execute_reply": "2024-08-28T20:20:27.726718Z" + "iopub.execute_input": "2024-08-30T05:15:37.307404Z", + "iopub.status.busy": "2024-08-30T05:15:37.306911Z", + "iopub.status.idle": "2024-08-30T05:15:39.591857Z", + "shell.execute_reply": "2024-08-30T05:15:39.591302Z" } }, "outputs": [ @@ -1350,7 +1370,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1399,10 +1419,10 @@ "execution_count": 17, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:20:27.730804Z", - "iopub.status.busy": "2024-08-28T20:20:27.730449Z", - "iopub.status.idle": "2024-08-28T20:20:28.160598Z", - "shell.execute_reply": "2024-08-28T20:20:28.159927Z" + "iopub.execute_input": "2024-08-30T05:15:39.595495Z", + "iopub.status.busy": "2024-08-30T05:15:39.594927Z", + "iopub.status.idle": "2024-08-30T05:15:40.027375Z", + "shell.execute_reply": "2024-08-30T05:15:40.026763Z" } }, "outputs": [], @@ -1423,10 +1443,10 @@ "execution_count": 18, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:20:28.163553Z", - "iopub.status.busy": "2024-08-28T20:20:28.163346Z", - "iopub.status.idle": "2024-08-28T20:21:03.857146Z", - "shell.execute_reply": "2024-08-28T20:21:03.856603Z" + "iopub.execute_input": "2024-08-30T05:15:40.030805Z", + "iopub.status.busy": "2024-08-30T05:15:40.030561Z", + "iopub.status.idle": "2024-08-30T05:16:15.878986Z", + "shell.execute_reply": "2024-08-30T05:16:15.878352Z" } }, "outputs": [ @@ -1441,7 +1461,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1470,14 +1490,7 @@ "output_type": "stream", "text": [ "\r\n", - "MST ERR Registered 90067 jobs." - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", + "MST ERR Registered 90067 jobs.\r\n", "T00 ERR ... Requesting next job" ] }, @@ -1495,7 +1508,7 @@ "text": [ "\r\n", "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n", - "T00 ERR ... 2024-8-28 20:20:36 Evaluating pair 0 [0:1] out of 90067\r\n", + "T00 ERR ... 2024-8-30 5:15:48 Evaluating pair 0 [0:1] out of 90067\r\n", "T00 ERR ... Running DFT" ] }, @@ -1523,7 +1536,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:20:55 Finished evaluating pair 0:1\r\n", + "T00 ERR ... 2024-8-30 5:16:7 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", @@ -1580,10 +1593,10 @@ "execution_count": 19, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:21:03.860275Z", - "iopub.status.busy": "2024-08-28T20:21:03.859902Z", - "iopub.status.idle": "2024-08-28T20:21:06.863123Z", - "shell.execute_reply": "2024-08-28T20:21:06.862461Z" + "iopub.execute_input": "2024-08-30T05:16:15.882334Z", + "iopub.status.busy": "2024-08-30T05:16:15.881656Z", + "iopub.status.idle": "2024-08-30T05:16:18.965871Z", + "shell.execute_reply": "2024-08-30T05:16:18.965265Z" } }, "outputs": [ @@ -1598,7 +1611,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... iqm\r\n", @@ -1661,10 +1674,10 @@ "execution_count": 20, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:21:06.866126Z", - "iopub.status.busy": "2024-08-28T20:21:06.865716Z", - "iopub.status.idle": "2024-08-28T20:21:06.976462Z", - "shell.execute_reply": "2024-08-28T20:21:06.975904Z" + "iopub.execute_input": "2024-08-30T05:16:18.969130Z", + "iopub.status.busy": "2024-08-30T05:16:18.968723Z", + "iopub.status.idle": "2024-08-30T05:16:19.080117Z", + "shell.execute_reply": "2024-08-30T05:16:19.079549Z" } }, "outputs": [ @@ -1734,10 +1747,10 @@ "execution_count": 21, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:21:06.979403Z", - "iopub.status.busy": "2024-08-28T20:21:06.978884Z", - "iopub.status.idle": "2024-08-28T20:21:07.088885Z", - "shell.execute_reply": "2024-08-28T20:21:07.088338Z" + "iopub.execute_input": "2024-08-30T05:16:19.083185Z", + "iopub.status.busy": "2024-08-30T05:16:19.082985Z", + "iopub.status.idle": "2024-08-30T05:16:19.195185Z", + "shell.execute_reply": "2024-08-30T05:16:19.194450Z" } }, "outputs": [ @@ -1789,10 +1802,10 @@ "execution_count": 22, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:21:07.091308Z", - "iopub.status.busy": "2024-08-28T20:21:07.091114Z", - "iopub.status.idle": "2024-08-28T20:21:35.368666Z", - "shell.execute_reply": "2024-08-28T20:21:35.368146Z" + "iopub.execute_input": "2024-08-30T05:16:19.198244Z", + "iopub.status.busy": "2024-08-30T05:16:19.198023Z", + "iopub.status.idle": "2024-08-30T05:16:47.596499Z", + "shell.execute_reply": "2024-08-30T05:16:47.595786Z" } }, "outputs": [ @@ -1807,7 +1820,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing calculator\r\n", "... qmmm\r\n", @@ -1825,13 +1838,7 @@ "name": "stdout", "output_type": "stream", "text": [ - ".... \r\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ + ".... \r\n", "... qmmm \r\n", "MST ERR Job file = 'qmmm.jobs', cache size = 8\r\n", "MST ERR Initialize jobs from qmmm.jobs\r\n", @@ -1844,14 +1851,14 @@ "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 ... 2024-8-28 20:21:7 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n", - "T00 ERR ... 2024-8-28 20:21:7 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-28 20:21:7 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-28 20:21:7 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:21:7 Evaluating interaction between qmregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:16:19 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n", + "T00 ERR ... 2024-8-30 5:16:19 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-30 5:16:19 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-30 5:16:19 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:16:19 Evaluating interaction between qmregion 0 and staticregion 1\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:21:7 Using 4 threads\r\n", - "T00 ERR ... 2024-8-28 20:21:7 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:16:19 Using 4 threads\r\n", + "T00 ERR ... 2024-8-30 5:16:19 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", @@ -1862,12 +1869,12 @@ "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 ... 2024-8-28 20:21:7 Loaded DFT Basis Set 3-21G with 57 functions\r\n", - "T00 ERR ... 2024-8-28 20:21:7 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", - "T00 ERR ... 2024-8-28 20:21:7 Total number of electrons: 44\r\n", - "T00 ERR ... 2024-8-28 20:21:7 Smallest value of AOOverlap matrix is 0.00446806\r\n", - "T00 ERR ... 2024-8-28 20:21:7 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:21:7 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:16:19 Loaded DFT Basis Set 3-21G with 57 functions\r\n", + "T00 ERR ... 2024-8-30 5:16:19 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", + "T00 ERR ... 2024-8-30 5:16:19 Total number of electrons: 44\r\n", + "T00 ERR ... 2024-8-30 5:16:19 Smallest value of AOOverlap matrix is 0.00446806\r\n", + "T00 ERR ... 2024-8-30 5:16:19 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:16:19 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", @@ -1884,10 +1891,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:7 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:21:7 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:21:7 Nuclear Repulsion Energy is 206.268375\r\n", - "T00 ERR ... 2024-8-28 20:21:7 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-8-30 5:16:20 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:16:20 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:16:20 Nuclear Repulsion Energy is 206.268375\r\n", + "T00 ERR ... 2024-8-30 5:16:20 Using hybrid functional with alpha=0.25" ] }, { @@ -1895,9 +1902,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:7 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-28 20:21:7 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:21:7 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:16:20 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", + "T00 ERR ... 2024-8-30 5:16:20 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:16:20 Calculating atom density for C" ] }, { @@ -1905,7 +1912,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:9 Calculating atom density for S" + "T00 ERR ... 2024-8-30 5:16:21 Calculating atom density for S" ] }, { @@ -1913,7 +1920,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:10 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:16:22 Calculating atom density for H" ] }, { @@ -1921,10 +1928,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:10 STARTING SCF cycle\r\n", + "T00 ERR ... 2024-8-30 5:16:22 STARTING SCF cycle\r\n", "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:10 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:16:22 Iteration 1 of 100" ] }, { @@ -1932,11 +1939,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:10 Total Energy -550.081600252\r\n", - "T00 ERR ... 2024-8-28 20:21:10 DIIs error 0.200026975238\r\n", - "T00 ERR ... 2024-8-28 20:21:10 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:16:22 Total Energy -550.081600252\r\n", + "T00 ERR ... 2024-8-30 5:16:22 DIIs error 0.200026975238\r\n", + "T00 ERR ... 2024-8-30 5:16:22 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:10 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:16:22 Iteration 2 of 100" ] }, { @@ -1944,11 +1951,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:10 Total Energy -550.145805792\r\n", - "T00 ERR ... 2024-8-28 20:21:10 DIIs error 0.125909450063\r\n", - "T00 ERR ... 2024-8-28 20:21:10 Delta Etot -0.0642055404953\r\n", + "T00 ERR ... 2024-8-30 5:16:22 Total Energy -550.145805792\r\n", + "T00 ERR ... 2024-8-30 5:16:22 DIIs error 0.125909450063\r\n", + "T00 ERR ... 2024-8-30 5:16:22 Delta Etot -0.0642055404942\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:10 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:16:22 Iteration 3 of 100" ] }, { @@ -1956,11 +1963,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:10 Total Energy -550.17882103\r\n", - "T00 ERR ... 2024-8-28 20:21:10 DIIs error 0.0831559035579\r\n", - "T00 ERR ... 2024-8-28 20:21:10 Delta Etot -0.0330152382001\r\n", + "T00 ERR ... 2024-8-30 5:16:23 Total Energy -550.17882103\r\n", + "T00 ERR ... 2024-8-30 5:16:23 DIIs error 0.0831559035579\r\n", + "T00 ERR ... 2024-8-30 5:16:23 Delta Etot -0.0330152382007\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:10 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:16:23 Iteration 4 of 100" ] }, { @@ -1968,11 +1975,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:11 Total Energy -550.244109338\r\n", - "T00 ERR ... 2024-8-28 20:21:11 DIIs error 0.0176318536782\r\n", - "T00 ERR ... 2024-8-28 20:21:11 Delta Etot -0.0652883080855\r\n", + "T00 ERR ... 2024-8-30 5:16:23 Total Energy -550.244109338\r\n", + "T00 ERR ... 2024-8-30 5:16:23 DIIs error 0.0176318536782\r\n", + "T00 ERR ... 2024-8-30 5:16:23 Delta Etot -0.0652883080841\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:11 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:16:23 Iteration 5 of 100" ] }, { @@ -1980,11 +1987,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:11 Total Energy -550.244947894\r\n", - "T00 ERR ... 2024-8-28 20:21:11 DIIs error 0.014988914191\r\n", - "T00 ERR ... 2024-8-28 20:21:11 Delta Etot -0.000838555585574\r\n", + "T00 ERR ... 2024-8-30 5:16:23 Total Energy -550.244947894\r\n", + "T00 ERR ... 2024-8-30 5:16:23 DIIs error 0.014988914191\r\n", + "T00 ERR ... 2024-8-30 5:16:23 Delta Etot -0.000838555588302\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:11 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:16:23 Iteration 6 of 100" ] }, { @@ -1992,11 +1999,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:11 Total Energy -550.247082976\r\n", - "T00 ERR ... 2024-8-28 20:21:11 DIIs error 0.00309252747749\r\n", - "T00 ERR ... 2024-8-28 20:21:11 Delta Etot -0.00213508168281\r\n", + "T00 ERR ... 2024-8-30 5:16:23 Total Energy -550.247082976\r\n", + "T00 ERR ... 2024-8-30 5:16:23 DIIs error 0.00309252747763\r\n", + "T00 ERR ... 2024-8-30 5:16:23 Delta Etot -0.00213508168281\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:11 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:16:23 Iteration 7 of 100" ] }, { @@ -2004,11 +2011,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:11 Total Energy -550.246906584\r\n", - "T00 ERR ... 2024-8-28 20:21:11 DIIs error 0.00444659224067\r\n", - "T00 ERR ... 2024-8-28 20:21:11 Delta Etot 0.000176391446985\r\n", + "T00 ERR ... 2024-8-30 5:16:23 Total Energy -550.246906584\r\n", + "T00 ERR ... 2024-8-30 5:16:23 DIIs error 0.00444659224075\r\n", + "T00 ERR ... 2024-8-30 5:16:23 Delta Etot 0.000176391448576\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:11 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:16:23 Iteration 8 of 100" ] }, { @@ -2016,11 +2023,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:11 Total Energy -550.247215354\r\n", - "T00 ERR ... 2024-8-28 20:21:11 DIIs error 0.000901969580208\r\n", - "T00 ERR ... 2024-8-28 20:21:11 Delta Etot -0.000308769824187\r\n", + "T00 ERR ... 2024-8-30 5:16:23 Total Energy -550.247215354\r\n", + "T00 ERR ... 2024-8-30 5:16:23 DIIs error 0.000901969581108\r\n", + "T00 ERR ... 2024-8-30 5:16:23 Delta Etot -0.000308769826802\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:11 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:16:23 Iteration 9 of 100" ] }, { @@ -2028,11 +2035,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:11 Total Energy -550.247224135\r\n", - "T00 ERR ... 2024-8-28 20:21:11 DIIs error 1.66359412062e-05\r\n", - "T00 ERR ... 2024-8-28 20:21:11 Delta Etot -8.78082744293e-06\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Total Energy -550.247224135\r\n", + "T00 ERR ... 2024-8-30 5:16:24 DIIs error 1.66359411721e-05\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Delta Etot -8.78082380495e-06\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:11 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:16:24 Iteration 10 of 100" ] }, { @@ -2040,11 +2047,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Total Energy -550.247224137\r\n", - "T00 ERR ... 2024-8-28 20:21:12 DIIs error 7.44816655506e-06\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Delta Etot -2.13947259908e-09\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Total Energy -550.247224137\r\n", + "T00 ERR ... 2024-8-30 5:16:24 DIIs error 7.44816652135e-06\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Delta Etot -2.14015472011e-09\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:12 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:16:24 Iteration 11 of 100" ] }, { @@ -2052,11 +2059,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Total Energy -550.247224137\r\n", - "T00 ERR ... 2024-8-28 20:21:12 DIIs error 4.09973587008e-06\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Delta Etot -3.83806764148e-10\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Total Energy -550.247224137\r\n", + "T00 ERR ... 2024-8-30 5:16:24 DIIs error 4.09973587594e-06\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Delta Etot -3.84602572012e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:12 Iteration 12 of 100" + "T00 ERR ... 2024-8-30 5:16:24 Iteration 12 of 100" ] }, { @@ -2064,11 +2071,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Total Energy -550.247224138\r\n", - "T00 ERR ... 2024-8-28 20:21:12 DIIs error 3.5798384803e-07\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Delta Etot -1.76100911631e-10\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Total Energy -550.247224138\r\n", + "T00 ERR ... 2024-8-30 5:16:24 DIIs error 3.57983846056e-07\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Delta Etot -1.75759851118e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:12 Iteration 13 of 100" + "T00 ERR ... 2024-8-30 5:16:24 Iteration 13 of 100" ] }, { @@ -2076,11 +2083,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Total Energy -550.247224138\r\n", - "T00 ERR ... 2024-8-28 20:21:12 DIIs error 3.53011646235e-07\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Delta Etot -3.06954461848e-12\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Total Energy -550.247224138\r\n", + "T00 ERR ... 2024-8-30 5:16:24 DIIs error 3.53011648449e-07\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Delta Etot -3.52429196937e-12\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:12 Iteration 14 of 100" + "T00 ERR ... 2024-8-30 5:16:24 Iteration 14 of 100" ] }, { @@ -2088,13 +2095,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Total Energy -550.247224138\r\n", - "T00 ERR ... 2024-8-28 20:21:12 DIIs error 1.91539339494e-08\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Delta Etot 6.8212102633e-13\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Total Energy has converged to 6.82121026e-13[Ha] after 14 iterations. DIIS error is converged up to 1.91539339e-08\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Final Single Point Energy -550.247224138 Ha\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Final Local Exc contribution -36.7123112404 Ha\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Final Non Local Ex contribution -11.544596585 Ha\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Total Energy -550.247224138\r\n", + "T00 ERR ... 2024-8-30 5:16:24 DIIs error 1.915393501e-08\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Delta Etot -4.54747350886e-13\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Total Energy has converged to -4.54747351e-13[Ha] after 14 iterations. DIIS error is converged up to 1.9153935e-08\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Final Single Point Energy -550.247224138 Ha\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Final Local Exc contribution -36.7123112404 Ha\r\n", + "T00 ERR ... 2024-8-30 5:16:24 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", @@ -2154,17 +2161,17 @@ "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 ... 2024-8-28 20:21:12 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=-0.198030594211\r\n", "\t\t dy=0.0453257610922\r\n", "\t\t dz=-0.0833289023722\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-28 20:21:12 DFT calculation took 4.919761798 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:21:12 RPA level range [0:56]\r\n", - "T00 ERR ... 2024-8-28 20:21:12 GW level range [0:56]\r\n", - "T00 ERR ... 2024-8-28 20:21:12 BSE level range occ[0:21] virt[22:56]\r\n", + "T00 ERR ... 2024-8-30 5:16:24 DFT calculation took 5.032061341 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:16:24 RPA level range [0:56]\r\n", + "T00 ERR ... 2024-8-30 5:16:24 GW level range [0:56]\r\n", + "T00 ERR ... 2024-8-30 5:16:24 BSE level range occ[0:21] virt[22:56]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-28 20:21:12 BSE Hamiltonian has size 1540x1540\r\n", + "T00 ERR ... 2024-8-30 5:16:24 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", @@ -2179,9 +2186,9 @@ "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 ... 2024-8-28 20:21:12 Using 4 threads\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-28 20:21:12 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-30 5:16:24 Using 4 threads\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:16:24 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", @@ -2191,7 +2198,12 @@ "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 ... 2024-8-28 20:21:12 DFT data was created by xtp" + "T00 ERR ... 2024-8-30 5:16:24 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Filled DFT Basis of size 57\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Filled Auxbasis of size 310\r\n", + "T00 ERR ... 2024-8-30 5:16:24 Calculating Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -2199,11 +2211,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Filled DFT Basis of size 57\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Filled Auxbasis of size 310\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Calculating Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-8-30 5:16:25 Calculated Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -2211,7 +2219,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Calculated Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-8-30 5:16:25 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -2219,7 +2227,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:12 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-30 5:16:25 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-30 5:16:25 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-30 5:16:25 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-30 5:16:25 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -2227,19 +2238,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:13 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-28 20:21:13 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-28 20:21:13 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-28 20:21:13 Scissor shifting DFT energies by: 0 Hrt" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:21:14 Not converged PQP states are:0\r\n", - "T00 ERR ... 2024-8-28 20:21:14 Increase the grid search interval\r\n", + "T00 ERR ... 2024-8-30 5:16:26 Not converged PQP states are:0\r\n", + "T00 ERR ... 2024-8-30 5:16:26 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", @@ -2298,9 +2298,16 @@ "T00 ERR ... Level = 53 DFT = +1.4354 VXC = -0.3729 S-X = -0.1223 S-C = -0.2214 GWA = +1.4646\r\n", "T00 ERR ... Level = 54 DFT = +1.6255 VXC = -0.3926 S-X = -0.1272 S-C = -0.0030 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 ... 2024-8-28 20:21:14 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-28 20:21:14 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... Level = 56 DFT = +1.9754 VXC = -0.3803 S-X = -0.1060 S-C = -0.0467 GWA = +2.2030" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", + "T00 ERR ... 2024-8-30 5:16:26 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-30 5:16:26 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", @@ -2359,8 +2366,8 @@ "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 ... 2024-8-28 20:21:14 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:21:14 GW calculation took 1.186310013 seconds." + "T00 ERR ... 2024-8-30 5:16:26 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:16:26 GW calculation took 1.125880147 seconds." ] }, { @@ -2368,12 +2375,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:14 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:21:14 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2024-8-28 20:21:14 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:21:14 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:21:14 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2024-8-28 20:21:14 iter\tSearch Space\tNorm" + "T00 ERR ... 2024-8-30 5:16:26 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:16:26 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2024-8-30 5:16:26 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:16:26 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:16:26 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2024-8-30 5:16:26 iter\tSearch Space\tNorm" ] }, { @@ -2381,7 +2388,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:14 0 200 \t 7.58e-02 \t 0.00% converged" + "T00 ERR ... 2024-8-30 5:16:26 0 200 \t 7.58e-02 \t 0.00% converged" ] }, { @@ -2389,7 +2396,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:14 1 310 \t 1.05e-02 \t 0.00% converged" + "T00 ERR ... 2024-8-30 5:16:27 1 310 \t 1.05e-02 \t 0.00% converged" ] }, { @@ -2397,7 +2404,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:15 2 420 \t 7.07e-04 \t 47.00% converged" + "T00 ERR ... 2024-8-30 5:16:27 2 420 \t 7.07e-04 \t 47.00% converged" ] }, { @@ -2405,12 +2412,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:17 3 479 \t 5.76e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:21:17 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:21:17-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:21:17- Davidson ran for 3.076348912secs.\r\n", - "T00 ERR ... 2024-8-28 20:21:17-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:21:17 Solved BSE for triplets " + "T00 ERR ... 2024-8-30 5:16:29 3 479 \t 5.76e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:16:29 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:16:29-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:16:29- Davidson ran for 3.061254775secs.\r\n", + "T00 ERR ... 2024-8-30 5:16:29-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:16:29 Solved BSE for triplets " ] }, { @@ -2422,10 +2429,10 @@ "T00 ERR ... T = 1 Omega = +3.800521430792 eV lamdba = +326.27 nm = +12.4571 = -8.6566\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 94.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 2 Omega = +4.694966966170 eV lamdba = +264.11 nm = +12.1025 = -7.4075\r\n", + "T00 ERR ... T = 2 Omega = +4.694966966171 eV lamdba = +264.11 nm = +12.1025 = -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 = +14.0290 = -7.9549\r\n", + "T00 ERR ... T = 3 Omega = +6.074096141470 eV lamdba = +204.15 nm = +14.0290 = -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 = +14.1721 = -7.5209\r\n", @@ -2440,16 +2447,16 @@ "T00 ERR ... T = 7 Omega = +7.692529905131 eV lamdba = +161.20 nm = +14.5810 = -6.8884\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 97.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +8.360415744465 eV lamdba = +148.32 nm = +14.8864 = -6.5260\r\n", + "T00 ERR ... T = 8 Omega = +8.360415744466 eV lamdba = +148.32 nm = +14.8864 = -6.5260\r\n", "T00 ERR ... HOMO-0 -> LUMO+3 : 66.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 9 Omega = +8.709150954950 eV lamdba = +142.38 nm = +15.7033 = -6.9942\r\n", + "T00 ERR ... T = 9 Omega = +8.709150954951 eV lamdba = +142.38 nm = +15.7033 = -6.9942\r\n", "T00 ERR ... HOMO-5 -> LUMO+0 : 89.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 10 Omega = +8.808130418322 eV lamdba = +140.78 nm = +15.2710 = -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 = +15.7347 = -6.8729\r\n", + "T00 ERR ... T = 11 Omega = +8.861820701811 eV lamdba = +139.93 nm = +15.7347 = -6.8729\r\n", "T00 ERR ... HOMO-1 -> LUMO+4 : 81.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 12 Omega = +8.931777080494 eV lamdba = +138.83 nm = +16.9653 = -8.0335\r\n", @@ -2499,7 +2506,7 @@ "T00 ERR ... T = 28 Omega = +11.466213322394 eV lamdba = +108.14 nm = +18.8876 = -7.4213\r\n", "T00 ERR ... HOMO-2 -> LUMO+3 : 57.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 29 Omega = +11.658865574140 eV lamdba = +106.36 nm = +20.0757 = -8.4168\r\n", + "T00 ERR ... T = 29 Omega = +11.658865574139 eV lamdba = +106.36 nm = +20.0757 = -8.4168\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 30 Omega = +11.691983352295 eV lamdba = +106.06 nm = +18.9088 = -7.2168\r\n", "T00 ERR ... \r\n", @@ -2518,15 +2525,15 @@ "T00 ERR ... T = 36 Omega = +12.569565764215 eV lamdba = +98.65 nm = +19.4324 = -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 = +19.4992 = -6.8341\r\n", + "T00 ERR ... T = 37 Omega = +12.665145910553 eV lamdba = +97.91 nm = +19.4992 = -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 = +20.3321 = -7.5762\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 39 Omega = +13.039484787729 eV lamdba = +95.10 nm = +19.6598 = -6.6203\r\n", + "T00 ERR ... T = 39 Omega = +13.039484787731 eV lamdba = +95.10 nm = +19.6598 = -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 = +19.2979 = -6.1950\r\n", + "T00 ERR ... T = 40 Omega = +13.102947112630 eV lamdba = +94.64 nm = +19.2979 = -6.1950\r\n", "T00 ERR ... HOMO-5 -> LUMO+3 : 52.5%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 41 Omega = +13.193096834035 eV lamdba = +93.99 nm = +20.5828 = -7.3897\r\n", @@ -2538,13 +2545,13 @@ "T00 ERR ... T = 43 Omega = +13.496670493638 eV lamdba = +91.87 nm = +19.4551 = -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 = +19.5368 = -5.9516\r\n", + "T00 ERR ... T = 44 Omega = +13.585237418378 eV lamdba = +91.28 nm = +19.5368 = -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 = +20.6014 = -6.8551\r\n", "T00 ERR ... HOMO-3 -> LUMO+4 : 57.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 46 Omega = +14.031498383430 eV lamdba = +88.37 nm = +20.7774 = -6.7459\r\n", + "T00 ERR ... T = 46 Omega = +14.031498383431 eV lamdba = +88.37 nm = +20.7774 = -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 = +20.4159 = -6.3421\r\n", @@ -2560,13 +2567,13 @@ "T00 ERR ... T = 51 Omega = +14.626321544761 eV lamdba = +84.78 nm = +20.3931 = -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 = +20.5914 = -5.8585\r\n", + "T00 ERR ... T = 52 Omega = +14.732968968494 eV lamdba = +84.16 nm = +20.5914 = -5.8585\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 53 Omega = +14.750761346687 eV lamdba = +84.06 nm = +20.7041 = -5.9533\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 54 Omega = +14.797809421462 eV lamdba = +83.80 nm = +21.2423 = -6.4445\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 55 Omega = +14.977989879892 eV lamdba = +82.79 nm = +21.3991 = -6.4211\r\n", + "T00 ERR ... T = 55 Omega = +14.977989879891 eV lamdba = +82.79 nm = +21.3991 = -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 = +21.7466 = -6.7131\r\n", @@ -2574,7 +2581,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 57 Omega = +15.218372685490 eV lamdba = +81.48 nm = +21.1969 = -5.9785\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 58 Omega = +15.285725753537 eV lamdba = +81.12 nm = +21.4282 = -6.1425\r\n", + "T00 ERR ... T = 58 Omega = +15.285725753536 eV lamdba = +81.12 nm = +21.4282 = -6.1425\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 62.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 59 Omega = +15.501427404868 eV lamdba = +79.99 nm = +22.1254 = -6.6240\r\n", @@ -2583,16 +2590,16 @@ "T00 ERR ... T = 60 Omega = +15.528998248808 eV lamdba = +79.85 nm = +21.1314 = -5.6024\r\n", "T00 ERR ... HOMO-5 -> LUMO+6 : 72.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 61 Omega = +15.663952593306 eV lamdba = +79.16 nm = +21.7980 = -6.1341\r\n", + "T00 ERR ... T = 61 Omega = +15.663952593307 eV lamdba = +79.16 nm = +21.7980 = -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 = +21.7923 = -6.0493\r\n", + "T00 ERR ... T = 62 Omega = +15.742997432178 eV lamdba = +78.77 nm = +21.7923 = -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 = +21.8317 = -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 = +22.8397 = -6.9447\r\n", + "T00 ERR ... T = 64 Omega = +15.895014330043 eV lamdba = +78.01 nm = +22.8397 = -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 = +22.6676 = -6.6984\r\n", @@ -2601,40 +2608,40 @@ "T00 ERR ... T = 66 Omega = +16.213130126459 eV lamdba = +76.48 nm = +22.9353 = -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 = +22.5044 = -6.1610\r\n", + "T00 ERR ... T = 67 Omega = +16.343398782913 eV lamdba = +75.87 nm = +22.5044 = -6.1610\r\n", "T00 ERR ... HOMO-6 -> LUMO+7 : 63.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 68 Omega = +16.371486940924 eV lamdba = +75.74 nm = +23.0796 = -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 = +22.1840 = -5.5961\r\n", + "T00 ERR ... T = 69 Omega = +16.587978914075 eV lamdba = +74.75 nm = +22.1840 = -5.5961\r\n", "T00 ERR ... HOMO-6 -> LUMO+6 : 63.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 70 Omega = +16.608064052573 eV lamdba = +74.66 nm = +24.1053 = -7.4973\r\n", + "T00 ERR ... T = 70 Omega = +16.608064052575 eV lamdba = +74.66 nm = +24.1053 = -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 = +23.1231 = -6.4988\r\n", "T00 ERR ... HOMO-8 -> LUMO+1 : 87.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 72 Omega = +17.063848558634 eV lamdba = +72.67 nm = +24.0548 = -6.9910\r\n", + "T00 ERR ... T = 72 Omega = +17.063848558635 eV lamdba = +72.67 nm = +24.0548 = -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 = +23.6659 = -6.5839\r\n", + "T00 ERR ... T = 73 Omega = +17.081968649525 eV lamdba = +72.59 nm = +23.6659 = -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 = +23.6413 = -6.5010\r\n", + "T00 ERR ... T = 74 Omega = +17.140387510645 eV lamdba = +72.34 nm = +23.6413 = -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 = +22.7316 = -5.4827\r\n", "T00 ERR ... HOMO-7 -> LUMO+3 : 66.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 76 Omega = +17.360232716292 eV lamdba = +71.43 nm = +24.3859 = -7.0256\r\n", + "T00 ERR ... T = 76 Omega = +17.360232716293 eV lamdba = +71.43 nm = +24.3859 = -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 = +24.0911 = -6.6924\r\n", + "T00 ERR ... T = 77 Omega = +17.398769255095 eV lamdba = +71.27 nm = +24.0911 = -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 = +24.6677 = -7.0486\r\n", + "T00 ERR ... T = 78 Omega = +17.619100759617 eV lamdba = +70.38 nm = +24.6677 = -7.0486\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 79 Omega = +17.784924527356 eV lamdba = +69.72 nm = +24.5688 = -6.7839\r\n", "T00 ERR ... \r\n", @@ -2653,13 +2660,13 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 85 Omega = +18.406707434042 eV lamdba = +67.37 nm = +25.1709 = -6.7642\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 86 Omega = +18.445772781099 eV lamdba = +67.22 nm = +25.0497 = -6.6039\r\n", + "T00 ERR ... T = 86 Omega = +18.445772781100 eV lamdba = +67.22 nm = +25.0497 = -6.6039\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 87 Omega = +18.562555148603 eV lamdba = +66.80 nm = +26.6807 = -8.1182\r\n", + "T00 ERR ... T = 87 Omega = +18.562555148604 eV lamdba = +66.80 nm = +26.6807 = -8.1182\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 88 Omega = +18.575007133568 eV lamdba = +66.76 nm = +24.8250 = -6.2500\r\n", + "T00 ERR ... T = 88 Omega = +18.575007133569 eV lamdba = +66.76 nm = +24.8250 = -6.2500\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 89 Omega = +18.646947170119 eV lamdba = +66.50 nm = +25.4932 = -6.8463\r\n", + "T00 ERR ... T = 89 Omega = +18.646947170118 eV lamdba = +66.50 nm = +25.4932 = -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 = +25.0036 = -6.0154\r\n", @@ -2668,41 +2675,33 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 92 Omega = +19.012109497130 eV lamdba = +65.22 nm = +25.7439 = -6.7318\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 93 Omega = +19.214954330979 eV lamdba = +64.53 nm = +25.8376 = -6.6226\r\n", + "T00 ERR ... T = 93 Omega = +19.214954330978 eV lamdba = +64.53 nm = +25.8376 = -6.6226\r\n", "T00 ERR ... HOMO-5 -> LUMO+9 : 71.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 94 Omega = +19.358225650150 eV lamdba = +64.06 nm = +25.4621 = -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 = +26.2338 = -6.7169\r\n", + "T00 ERR ... T = 95 Omega = +19.516935149283 eV lamdba = +63.53 nm = +26.2338 = -6.7169\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 96 Omega = +19.559910452613 eV lamdba = +63.39 nm = +26.2950 = -6.7351\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 97 Omega = +19.772263980151 eV lamdba = +62.71 nm = +25.6089 = -5.8366\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 98 Omega = +19.848681272948 eV lamdba = +62.47 nm = +26.8918 = -7.0431\r\n", + "T00 ERR ... T = 98 Omega = +19.848681272949 eV lamdba = +62.47 nm = +26.8918 = -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 = +26.1548 = -6.2940\r\n", "T00 ERR ... HOMO-0 -> LUMO+12 : 95.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 100 Omega = +20.010629463152 eV lamdba = +61.97 nm = +26.9445 = -6.9339\r\n", + "T00 ERR ... T = 100 Omega = +20.010629463153 eV lamdba = +61.97 nm = +26.9445 = -6.9339\r\n", "T00 ERR ... HOMO-1 -> LUMO+13 : 87.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:17 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:21:17 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2024-8-28 20:21:17 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:21:17 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:21:17 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2024-8-28 20:21:17 iter\tSearch Space\tNorm" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:21:17 0 200 \t 2.30e-01 \t 0.00% converged" + "T00 ERR ... 2024-8-30 5:16:29 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:16:29 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2024-8-30 5:16:29 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:16:29 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:16:29 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2024-8-30 5:16:29 iter\tSearch Space\tNorm" ] }, { @@ -2710,7 +2709,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:18 1 310 \t 1.39e-02 \t 0.00% converged" + "T00 ERR ... 2024-8-30 5:16:29 0 200 \t 2.30e-01 \t 0.00% converged" ] }, { @@ -2718,7 +2717,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:19 2 420 \t 8.64e-04 \t 48.00% converged" + "T00 ERR ... 2024-8-30 5:16:30 1 310 \t 1.39e-02 \t 0.00% converged" ] }, { @@ -2726,11 +2725,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:20 3 478 \t 6.21e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:21:20 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:21:20-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:21:20- Davidson ran for 3.397340053secs.\r\n", - "T00 ERR ... 2024-8-28 20:21:20-----------------------------------" + "T00 ERR ... 2024-8-30 5:16:31 2 420 \t 8.64e-04 \t 48.00% converged" ] }, { @@ -2738,7 +2733,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:20 Solved BSE for singlets " + "T00 ERR ... 2024-8-30 5:16:32 3 478 \t 6.21e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:16:32 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:16:32-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:16:32- Davidson ran for 3.406256161secs.\r\n", + "T00 ERR ... 2024-8-30 5:16:32-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:16:32 Solved BSE for singlets " ] }, { @@ -2751,7 +2751,7 @@ "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 = +6.449245086198 eV lamdba = +192.27 nm = +12.6394 = +1.1567 = -7.3469\r\n", + "T00 ERR ... S = 2 Omega = +6.449245086199 eV lamdba = +192.27 nm = +12.6394 = +1.1567 = -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", @@ -2760,15 +2760,15 @@ "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 = +14.0648 = +0.3745 = -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 = +14.6129 = +0.5051 = -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 = +8.358955903602 eV lamdba = +148.34 nm = +14.5446 = +1.0457 = -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 ... S = 6 Omega = +8.358955903603 eV lamdba = +148.34 nm = +14.5446 = +1.0457 = -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 = +14.5648 = +0.8880 = -6.8871\r\n", @@ -2780,30 +2780,30 @@ "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 = +15.3334 = +0.1936 = -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 ... 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 = +14.8998 = +0.1243 = -5.7190\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0445 dy = +0.0442 dz = -0.0824 |d|^2 = +0.0107 f = +0.0024\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0445 dy = -0.0442 dz = +0.0824 |d|^2 = +0.0107 f = +0.0024\r\n", "T00 ERR ... HOMO-1 -> LUMO+3 : 95.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 11 Omega = +9.598787335889 eV lamdba = +129.18 nm = +16.1572 = +0.2711 = -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 ... HOMO-3 -> LUMO+0 : 91.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 12 Omega = +9.705710728654 eV lamdba = +127.76 nm = +16.2787 = +0.3844 = -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 ... S = 12 Omega = +9.705710728655 eV lamdba = +127.76 nm = +16.2787 = +0.3844 = -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 ... HOMO-4 -> LUMO+0 : 84.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 13 Omega = +9.706714569636 eV lamdba = +127.75 nm = +15.7705 = +0.5410 = -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 = +16.4341 = +1.1594 = -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 = +10.345171461640 eV lamdba = +119.86 nm = +16.9298 = +0.3284 = -6.9130\r\n", + "T00 ERR ... S = 15 Omega = +10.345171461641 eV lamdba = +119.86 nm = +16.9298 = +0.3284 = -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 ... HOMO-6 -> LUMO+0 : 75.9%\r\n", "T00 ERR ... \r\n", @@ -2812,7 +2812,7 @@ "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 = +16.6662 = +0.1361 = -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 = +16.3750 = +0.0439 = -5.4577\r\n", @@ -2824,15 +2824,15 @@ "T00 ERR ... HOMO-2 -> LUMO+1 : 86.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 20 Omega = +11.155437435171 eV lamdba = +111.16 nm = +16.8796 = +0.1941 = -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 ... 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", "T00 ERR ... S = 21 Omega = +11.354888643565 eV lamdba = +109.20 nm = +18.0610 = +0.4008 = -7.1069\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0002 dy = +0.0015 dz = +0.0008 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-3 -> LUMO+2 : 76.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 22 Omega = +11.437094056818 eV lamdba = +108.42 nm = +17.2404 = +0.3927 = -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 ... S = 22 Omega = +11.437094056819 eV lamdba = +108.42 nm = +17.2404 = +0.3927 = -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 ... HOMO-0 -> LUMO+7 : 75.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 23 Omega = +11.638173234495 eV lamdba = +106.55 nm = +17.8946 = +0.3355 = -6.5919\r\n", @@ -2840,15 +2840,15 @@ "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 = +17.2225 = +0.2548 = -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 = +18.1891 = +0.4068 = -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 = +17.5211 = +0.2257 = -5.7513\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0826 dy = +0.0710 dz = -0.1572 |d|^2 = +0.0366 f = +0.0107\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0826 dy = -0.0710 dz = +0.1572 |d|^2 = +0.0366 f = +0.0107\r\n", "T00 ERR ... HOMO-1 -> LUMO+7 : 86.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 27 Omega = +12.032056653076 eV lamdba = +103.06 nm = +18.3251 = +0.8029 = -7.0959\r\n", @@ -2871,10 +2871,10 @@ "T00 ERR ... HOMO-6 -> LUMO+2 : 83.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 32 Omega = +13.031157884288 eV lamdba = +95.16 nm = +19.0116 = +0.5672 = -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 ... 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 = +19.0341 = +0.2796 = -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 ... 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 = +13.218258725211 eV lamdba = +93.81 nm = +19.1141 = +0.9014 = -6.7973\r\n", @@ -2885,7 +2885,7 @@ "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 = +19.6582 = +0.3693 = -6.5374\r\n", + "T00 ERR ... S = 36 Omega = +13.490151810183 eV lamdba = +91.92 nm = +19.6582 = +0.3693 = -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", @@ -2898,26 +2898,26 @@ "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 = +19.8132 = +0.4023 = -6.5191\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1061 dy = -0.0964 dz = +0.1916 |d|^2 = +0.0573 f = +0.0192\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1061 dy = +0.0964 dz = -0.1916 |d|^2 = +0.0573 f = +0.0192\r\n", "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 = +19.2527 = +0.3399 = -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 ... \r\n", - "T00 ERR ... S = 41 Omega = +13.838303499684 eV lamdba = +89.61 nm = +19.8423 = +0.2382 = -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 ... S = 41 Omega = +13.838303499686 eV lamdba = +89.61 nm = +19.8423 = +0.2382 = -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 = +20.0059 = +0.5217 = -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 ... 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 = +20.1729 = +0.7097 = -6.6528\r\n", + "T00 ERR ... S = 43 Omega = +14.229723389709 eV lamdba = +87.14 nm = +20.1729 = +0.7097 = -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 ... HOMO-4 -> LUMO+4 : 81.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 44 Omega = +14.400741691281 eV lamdba = +86.11 nm = +20.3325 = +0.9191 = -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 = +20.3325 = +0.9191 = -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 = +19.8760 = +0.2609 = -5.5396\r\n", @@ -2925,27 +2925,27 @@ "T00 ERR ... HOMO-2 -> LUMO+6 : 76.0%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 46 Omega = +14.644745879643 eV lamdba = +84.67 nm = +20.8299 = +0.3044 = -6.4895\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0010 dy = -0.0008 dz = +0.0000 |d|^2 = +0.0000 f = +0.0000\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0010 dy = +0.0008 dz = -0.0000 |d|^2 = +0.0000 f = +0.0000\r\n", "T00 ERR ... HOMO-9 -> LUMO+0 : 91.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 47 Omega = +14.764532294447 eV lamdba = +83.99 nm = +20.7550 = +0.5193 = -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 = +14.775361319290 eV lamdba = +83.92 nm = +20.1449 = +0.3160 = -5.6856\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5553 dy = -0.1314 dz = +0.2306 |d|^2 = +0.3788 f = +0.1371\r\n", + "T00 ERR ... S = 48 Omega = +14.775361319291 eV lamdba = +83.92 nm = +20.1449 = +0.3160 = -5.6856\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5553 dy = +0.1314 dz = -0.2306 |d|^2 = +0.3788 f = +0.1371\r\n", "T00 ERR ... HOMO-2 -> LUMO+7 : 88.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 49 Omega = +14.806593903102 eV lamdba = +83.75 nm = +20.3404 = +0.1638 = -5.6977\r\n", - "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 ... 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 = +21.0548 = +0.4280 = -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 ... 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 = +15.192869086358 eV lamdba = +81.62 nm = +20.7684 = +0.4073 = -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 ... S = 51 Omega = +15.192869086357 eV lamdba = +81.62 nm = +20.7684 = +0.4073 = -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 = +15.241705283515 eV lamdba = +81.36 nm = +20.8551 = +0.4309 = -6.0443\r\n", @@ -2953,7 +2953,7 @@ "T00 ERR ... HOMO-4 -> LUMO+5 : 94.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 53 Omega = +15.353381070590 eV lamdba = +80.76 nm = +21.3474 = +0.4780 = -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 ... 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 = +21.6996 = +0.2628 = -6.5732\r\n", @@ -2961,88 +2961,88 @@ "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 = +21.4245 = +0.8508 = -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 ... 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 = +21.3143 = +0.1649 = -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 = +21.3143 = +0.1649 = -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 = +21.5448 = +0.4577 = -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 = +21.5459 = +0.6456 = -6.3574\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.5748 dy = +0.1298 dz = -0.2398 |d|^2 = +0.4047 f = +0.1570\r\n", + "T00 ERR ... S = 58 Omega = +15.834088721771 eV lamdba = +78.31 nm = +21.5459 = +0.6456 = -6.3574\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.5748 dy = -0.1298 dz = +0.2398 |d|^2 = +0.4047 f = +0.1570\r\n", "T00 ERR ... HOMO-4 -> LUMO+6 : 70.9%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 59 Omega = +15.979461296499 eV lamdba = +77.60 nm = +21.3088 = +0.2473 = -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 ... S = 59 Omega = +15.979461296500 eV lamdba = +77.60 nm = +21.3088 = +0.2473 = -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 ... HOMO-5 -> LUMO+7 : 90.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 60 Omega = +16.182863123889 eV lamdba = +76.62 nm = +22.0596 = +0.7986 = -6.6753\r\n", + "T00 ERR ... S = 60 Omega = +16.182863123890 eV lamdba = +76.62 nm = +22.0596 = +0.7986 = -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 = +16.228828115495 eV lamdba = +76.41 nm = +22.0371 = +0.3747 = -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 ... 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", "T00 ERR ... S = 62 Omega = +16.245587424441 eV lamdba = +76.33 nm = +21.7580 = +0.5016 = -6.0140\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.1817 dy = +0.0432 dz = -0.0771 |d|^2 = +0.0408 f = +0.0163\r\n", "T00 ERR ... HOMO-6 -> LUMO+5 : 66.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 63 Omega = +16.278081451858 eV lamdba = +76.18 nm = +22.0075 = +0.5924 = -6.3218\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0045 dy = -0.7977 dz = -0.4232 |d|^2 = +0.8154 f = +0.3252\r\n", + "T00 ERR ... S = 63 Omega = +16.278081451859 eV lamdba = +76.18 nm = +22.0075 = +0.5924 = -6.3218\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0045 dy = +0.7977 dz = +0.4232 |d|^2 = +0.8154 f = +0.3252\r\n", "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 = +22.9054 = +0.4007 = -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 = +16.792823453933 eV lamdba = +73.84 nm = +22.2099 = +0.2556 = -5.6726\r\n", + "T00 ERR ... S = 65 Omega = +16.792823453934 eV lamdba = +73.84 nm = +22.2099 = +0.2556 = -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 ... HOMO-6 -> LUMO+6 : 80.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 66 Omega = +16.955386049351 eV lamdba = +73.13 nm = +22.6553 = +0.3785 = -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 = +22.7832 = +0.5101 = -6.3193\r\n", + "T00 ERR ... S = 67 Omega = +16.973898716272 eV lamdba = +73.05 nm = +22.7832 = +0.5101 = -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 = +23.0521 = +0.4690 = -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 = +23.2221 = +0.9927 = -6.9299\r\n", + "T00 ERR ... S = 69 Omega = +17.284934242965 eV lamdba = +71.74 nm = +23.2221 = +0.9927 = -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 ... HOMO-9 -> LUMO+2 : 72.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 70 Omega = +17.334356736328 eV lamdba = +71.53 nm = +23.6184 = +0.2016 = -6.4856\r\n", + "T00 ERR ... S = 70 Omega = +17.334356736330 eV lamdba = +71.53 nm = +23.6184 = +0.2016 = -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 = +17.450796710150 eV lamdba = +71.06 nm = +22.8597 = +0.2423 = -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 ... S = 71 Omega = +17.450796710149 eV lamdba = +71.06 nm = +22.8597 = +0.2423 = -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 ... HOMO-7 -> LUMO+3 : 76.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 72 Omega = +17.506559564603 eV lamdba = +70.83 nm = +23.4276 = +0.5777 = -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 = +17.658448328797 eV lamdba = +70.22 nm = +23.9655 = +0.4733 = -6.7804\r\n", + "T00 ERR ... S = 73 Omega = +17.658448328798 eV lamdba = +70.22 nm = +23.9655 = +0.4733 = -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 = +23.8664 = +1.1237 = -7.1579\r\n", + "T00 ERR ... S = 74 Omega = +17.832222921437 eV lamdba = +69.54 nm = +23.8664 = +1.1237 = -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 = +23.8688 = +1.1177 = -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 ... \r\n", - "T00 ERR ... S = 76 Omega = +18.126425189454 eV lamdba = +68.41 nm = +24.4263 = +0.5427 = -6.8426\r\n", + "T00 ERR ... S = 76 Omega = +18.126425189455 eV lamdba = +68.41 nm = +24.4263 = +0.5427 = -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", @@ -3050,11 +3050,11 @@ "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 = +18.283982068774 eV lamdba = +67.82 nm = +24.4067 = +0.2314 = -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 ... 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 = +24.1644 = +0.7621 = -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 = +24.0064 = +0.3439 = -5.8493\r\n", @@ -3062,21 +3062,21 @@ "T00 ERR ... HOMO-9 -> LUMO+3 : 76.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 81 Omega = +18.554177290449 eV lamdba = +66.83 nm = +24.8994 = +0.2396 = -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 ... 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 = +24.3735 = +0.2901 = -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 = +24.3735 = +0.2901 = -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 = +24.8663 = +0.3752 = -6.3247\r\n", + "T00 ERR ... S = 83 Omega = +18.916704390861 eV lamdba = +65.55 nm = +24.8663 = +0.3752 = -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 = +24.7639 = +0.5804 = -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 = +24.5137 = +0.2324 = -5.7097\r\n", + "T00 ERR ... S = 85 Omega = +19.036341604844 eV lamdba = +65.14 nm = +24.5137 = +0.2324 = -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", @@ -3084,23 +3084,23 @@ "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 = +24.9603 = +0.5194 = -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 = +24.9603 = +0.5194 = -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 = +19.387411690275 eV lamdba = +63.96 nm = +25.4776 = +1.0199 = -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 ... S = 88 Omega = +19.387411690276 eV lamdba = +63.96 nm = +25.4776 = +1.0199 = -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 ... HOMO-10 -> LUMO+0 : 94.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 89 Omega = +19.429249581683 eV lamdba = +63.82 nm = +25.0586 = +0.5572 = -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 ... S = 89 Omega = +19.429249581684 eV lamdba = +63.82 nm = +25.0586 = +0.5572 = -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 ... HOMO-7 -> LUMO+6 : 72.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 90 Omega = +19.600799803956 eV lamdba = +63.26 nm = +25.6622 = +0.2669 = -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 = +25.6622 = +0.2669 = -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 = +25.5643 = +0.5672 = -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 = +25.8196 = +0.3256 = -6.1965\r\n", @@ -3114,12 +3114,12 @@ "T00 ERR ... S = 94 Omega = +20.079008421051 eV lamdba = +61.76 nm = +25.9249 = +0.3583 = -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 ... \r\n", - "T00 ERR ... S = 95 Omega = +20.083646573411 eV lamdba = +61.74 nm = +26.4328 = +0.4891 = -6.8382\r\n", + "T00 ERR ... S = 95 Omega = +20.083646573412 eV lamdba = +61.74 nm = +26.4328 = +0.4891 = -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 = +26.1553 = +0.5266 = -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 ... 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 = +26.7498 = +0.3174 = -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", @@ -3132,16 +3132,16 @@ "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 = +26.6946 = +0.6498 = -6.7507\r\n", + "T00 ERR ... S = 100 Omega = +20.593706385430 eV lamdba = +60.21 nm = +26.6946 = +0.6498 = -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 ... HOMO-1 -> LUMO+12 : 69.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:20 BSE calculation took 6.760529027 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:21:20 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-30 5:16:32 BSE calculation took 6.753653371 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:16:32 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 ... 2024-8-28 20:21:20 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:21:20 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-30 5:16:32 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:16:32 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -3166,14 +3166,14 @@ "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 ... 2024-8-28 20:21:20 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n", - "T00 ERR ... 2024-8-28 20:21:20 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", - "T00 ERR ... 2024-8-28 20:21:20 --Inter Region SCF Iteration 1 of 1\r\n", - "T00 ERR ... 2024-8-28 20:21:20 Evaluating qmregion 0\r\n", - "T00 ERR ... 2024-8-28 20:21:20 Evaluating interaction between qmregion 0 and staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:16:33 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n", + "T00 ERR ... 2024-8-30 5:16:33 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n", + "T00 ERR ... 2024-8-30 5:16:33 --Inter Region SCF Iteration 1 of 1\r\n", + "T00 ERR ... 2024-8-30 5:16:33 Evaluating qmregion 0\r\n", + "T00 ERR ... 2024-8-30 5:16:33 Evaluating interaction between qmregion 0 and staticregion 1\r\n", "T00 ERR ... Running DFT calculation\r\n", - "T00 ERR ... 2024-8-28 20:21:20 Using 4 threads\r\n", - "T00 ERR ... 2024-8-28 20:21:20 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:16:33 Using 4 threads\r\n", + "T00 ERR ... 2024-8-30 5:16:33 Using native Eigen implementation, no BLAS overload \r\n", "T00 ERR ... Molecule Coordinates [A] \r\n", "T00 ERR ... C +7.2498 +5.9987 +6.9816\r\n", "T00 ERR ... C +8.3941 +5.2905 +7.2231\r\n", @@ -3184,12 +3184,12 @@ "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 ... 2024-8-28 20:21:20 Loaded DFT Basis Set 3-21G with 57 functions\r\n", - "T00 ERR ... 2024-8-28 20:21:20 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", - "T00 ERR ... 2024-8-28 20:21:20 Total number of electrons: 44\r\n", - "T00 ERR ... 2024-8-28 20:21:20 Smallest value of AOOverlap matrix is 0.00446806469875\r\n", - "T00 ERR ... 2024-8-28 20:21:20 Removed 0 basisfunction from inverse overlap matrix\r\n", - "T00 ERR ... 2024-8-28 20:21:20 Convergence Options:\r\n", + "T00 ERR ... 2024-8-30 5:16:33 Loaded DFT Basis Set 3-21G with 57 functions\r\n", + "T00 ERR ... 2024-8-30 5:16:33 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n", + "T00 ERR ... 2024-8-30 5:16:33 Total number of electrons: 44\r\n", + "T00 ERR ... 2024-8-30 5:16:33 Smallest value of AOOverlap matrix is 0.00446806469875\r\n", + "T00 ERR ... 2024-8-30 5:16:33 Removed 0 basisfunction from inverse overlap matrix\r\n", + "T00 ERR ... 2024-8-30 5:16:33 Convergence Options:\r\n", "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n", "T00 ERR ... \t\t DIIS max error: 1e-07\r\n", "T00 ERR ... \t\t DIIS histlength: 20\r\n", @@ -3206,10 +3206,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:20 Setup invariant parts of Electron Repulsion integrals \r\n", - "T00 ERR ... 2024-8-28 20:21:20 Constructed independent particle hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:21:20 Nuclear Repulsion Energy is 206.268375\r\n", - "T00 ERR ... 2024-8-28 20:21:20 2952 External sites\r\n", + "T00 ERR ... 2024-8-30 5:16:33 Setup invariant parts of Electron Repulsion integrals \r\n", + "T00 ERR ... 2024-8-30 5:16:33 Constructed independent particle hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:16:33 Nuclear Repulsion Energy is 206.268375\r\n", + "T00 ERR ... 2024-8-30 5:16:33 2952 External sites\r\n", "T00 ERR ... Name Coordinates[a0] charge[e] dipole[e*a0] \r\n", "T00 ERR ... C +18.3248 +17.5402 +34.3429 -0.1516 +0.0000 +0.0000 +0.0000\r\n", "T00 ERR ... C +18.6044 +20.1066 +34.4454 -0.2050 +0.0000 +0.0000 +0.0000\r\n", @@ -3269,9 +3269,9 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:22 Filled DFT external multipole potential matrix\r\n", - "T00 ERR ... 2024-8-28 20:21:22 Nuclei-external site interaction energy 0.0020705494\r\n", - "T00 ERR ... 2024-8-28 20:21:22 Using hybrid functional with alpha=0.25" + "T00 ERR ... 2024-8-30 5:16:34 Filled DFT external multipole potential matrix\r\n", + "T00 ERR ... 2024-8-30 5:16:34 Nuclei-external site interaction energy 0.0020705494\r\n", + "T00 ERR ... 2024-8-30 5:16:34 Using hybrid functional with alpha=0.25" ] }, { @@ -3279,9 +3279,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:22 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n", - "T00 ERR ... 2024-8-28 20:21:22 Setup Initial Guess using: atom\r\n", - "T00 ERR ... 2024-8-28 20:21:22 Calculating atom density for C" + "T00 ERR ... 2024-8-30 5:16:34 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -3289,7 +3287,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:23 Calculating atom density for S" + "T00 ERR ... 2024-8-30 5:16:34 Setup Initial Guess using: atom\r\n", + "T00 ERR ... 2024-8-30 5:16:34 Calculating atom density for C" ] }, { @@ -3297,7 +3296,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:24 Calculating atom density for H" + "T00 ERR ... 2024-8-30 5:16:35 Calculating atom density for S" ] }, { @@ -3305,10 +3304,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:24 STARTING SCF cycle\r\n", - "T00 ERR ... --------------------------------------------------------------------------\r\n", - "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:24 Iteration 1 of 100" + "T00 ERR ... 2024-8-30 5:16:36 Calculating atom density for H" ] }, { @@ -3316,11 +3312,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:24 Total Energy -550.085568308\r\n", - "T00 ERR ... 2024-8-28 20:21:24 DIIs error 0.199813686901\r\n", - "T00 ERR ... 2024-8-28 20:21:24 Delta Etot 0\r\n", + "T00 ERR ... 2024-8-30 5:16:36 STARTING SCF cycle\r\n", + "T00 ERR ... --------------------------------------------------------------------------\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:24 Iteration 2 of 100" + "T00 ERR ... 2024-8-30 5:16:36 Iteration 1 of 100" ] }, { @@ -3328,18 +3323,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:24 Total Energy -550.149966224" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:21:24 DIIs error 0.1259487816\r\n", - "T00 ERR ... 2024-8-28 20:21:24 Delta Etot -0.064397916437\r\n", + "T00 ERR ... 2024-8-30 5:16:36 Total Energy -550.085568308\r\n", + "T00 ERR ... 2024-8-30 5:16:36 DIIs error 0.199813686901\r\n", + "T00 ERR ... 2024-8-30 5:16:36 Delta Etot 0\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:24 Iteration 3 of 100" + "T00 ERR ... 2024-8-30 5:16:36 Iteration 2 of 100" ] }, { @@ -3347,11 +3335,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:25 Total Energy -550.183102233\r\n", - "T00 ERR ... 2024-8-28 20:21:25 DIIs error 0.0830856173014\r\n", - "T00 ERR ... 2024-8-28 20:21:25 Delta Etot -0.0331360088481\r\n", + "T00 ERR ... 2024-8-30 5:16:37 Total Energy -550.149966224\r\n", + "T00 ERR ... 2024-8-30 5:16:37 DIIs error 0.1259487816\r\n", + "T00 ERR ... 2024-8-30 5:16:37 Delta Etot -0.0643979164372\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:25 Iteration 4 of 100" + "T00 ERR ... 2024-8-30 5:16:37 Iteration 3 of 100" ] }, { @@ -3359,11 +3347,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:25 Total Energy -550.248482102\r\n", - "T00 ERR ... 2024-8-28 20:21:25 DIIs error 0.0178593731331\r\n", - "T00 ERR ... 2024-8-28 20:21:25 Delta Etot -0.0653798694802\r\n", + "T00 ERR ... 2024-8-30 5:16:37 Total Energy -550.183102233\r\n", + "T00 ERR ... 2024-8-30 5:16:37 DIIs error 0.0830856173014\r\n", + "T00 ERR ... 2024-8-30 5:16:37 Delta Etot -0.0331360088489\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:25 Iteration 5 of 100" + "T00 ERR ... 2024-8-30 5:16:37 Iteration 4 of 100" ] }, { @@ -3371,11 +3359,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:25 Total Energy -550.249359132\r\n", - "T00 ERR ... 2024-8-28 20:21:25 DIIs error 0.0151290032434\r\n", - "T00 ERR ... 2024-8-28 20:21:25 Delta Etot -0.000877030219158\r\n", + "T00 ERR ... 2024-8-30 5:16:37 Total Energy -550.248482102\r\n", + "T00 ERR ... 2024-8-30 5:16:37 DIIs error 0.0178593731331\r\n", + "T00 ERR ... 2024-8-30 5:16:37 Delta Etot -0.0653798694794\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:25 Iteration 6 of 100" + "T00 ERR ... 2024-8-30 5:16:37 Iteration 5 of 100" ] }, { @@ -3383,11 +3371,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:25 Total Energy -550.251505345\r\n", - "T00 ERR ... 2024-8-28 20:21:25 DIIs error 0.00316902860071\r\n", - "T00 ERR ... 2024-8-28 20:21:25 Delta Etot -0.00214621286432\r\n", + "T00 ERR ... 2024-8-30 5:16:37 Total Energy -550.249359132\r\n", + "T00 ERR ... 2024-8-30 5:16:37 DIIs error 0.0151290032434\r\n", + "T00 ERR ... 2024-8-30 5:16:37 Delta Etot -0.00087703021893\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:25 Iteration 7 of 100" + "T00 ERR ... 2024-8-30 5:16:37 Iteration 6 of 100" ] }, { @@ -3395,11 +3383,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:25 Total Energy -550.251335563\r\n", - "T00 ERR ... 2024-8-28 20:21:25 DIIs error 0.00439598524422\r\n", - "T00 ERR ... 2024-8-28 20:21:25 Delta Etot 0.000169782601347\r\n", + "T00 ERR ... 2024-8-30 5:16:37 Total Energy -550.251505345\r\n", + "T00 ERR ... 2024-8-30 5:16:37 DIIs error 0.0031690286007\r\n", + "T00 ERR ... 2024-8-30 5:16:37 Delta Etot -0.00214621286409\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:25 Iteration 8 of 100" + "T00 ERR ... 2024-8-30 5:16:37 Iteration 7 of 100" ] }, { @@ -3407,11 +3395,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:25 Total Energy -550.251637988\r\n", - "T00 ERR ... 2024-8-28 20:21:25 DIIs error 0.000892710694873\r\n", - "T00 ERR ... 2024-8-28 20:21:25 Delta Etot -0.000302425527934\r\n", + "T00 ERR ... 2024-8-30 5:16:37 Total Energy -550.251335563\r\n", + "T00 ERR ... 2024-8-30 5:16:37 DIIs error 0.00439598524421\r\n", + "T00 ERR ... 2024-8-30 5:16:37 Delta Etot 0.000169782599755\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:25 Iteration 9 of 100" + "T00 ERR ... 2024-8-30 5:16:37 Iteration 8 of 100" ] }, { @@ -3419,11 +3407,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Total Energy -550.251646292\r\n", - "T00 ERR ... 2024-8-28 20:21:26 DIIs error 1.59060069622e-05\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Delta Etot -8.30334931834e-06\r\n", + "T00 ERR ... 2024-8-30 5:16:38 Total Energy -550.251637988\r\n", + "T00 ERR ... 2024-8-30 5:16:38 DIIs error 0.000892710695035\r\n", + "T00 ERR ... 2024-8-30 5:16:38 Delta Etot -0.000302425525661\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:26 Iteration 10 of 100" + "T00 ERR ... 2024-8-30 5:16:38 Iteration 9 of 100" ] }, { @@ -3431,7 +3419,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Total Energy -550.251646294" + "T00 ERR ... 2024-8-30 5:16:38 Total Energy -550.251646292\r\n", + "T00 ERR ... 2024-8-30 5:16:38 DIIs error 1.59060069651e-05\r\n", + "T00 ERR ... 2024-8-30 5:16:38 Delta Etot -8.30334874991e-06\r\n", + "T00 ERR ... \r\n", + "T00 ERR ... 2024-8-30 5:16:38 Iteration 10 of 100" ] }, { @@ -3439,10 +3431,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:26 DIIs error 9.32906563274e-06\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Delta Etot -2.0467041395e-09\r\n", + "T00 ERR ... 2024-8-30 5:16:38 Total Energy -550.251646294\r\n", + "T00 ERR ... 2024-8-30 5:16:38 DIIs error 9.32906564053e-06\r\n", + "T00 ERR ... 2024-8-30 5:16:38 Delta Etot -2.04795469472e-09\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:26 Iteration 11 of 100" + "T00 ERR ... 2024-8-30 5:16:38 Iteration 11 of 100" ] }, { @@ -3450,11 +3443,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Total Energy -550.251646294\r\n", - "T00 ERR ... 2024-8-28 20:21:26 DIIs error 3.19171037327e-06\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Delta Etot -7.31915861252e-10\r\n", + "T00 ERR ... 2024-8-30 5:16:38 Total Energy -550.251646294\r\n", + "T00 ERR ... 2024-8-30 5:16:38 DIIs error 3.19171037895e-06\r\n", + "T00 ERR ... 2024-8-30 5:16:38 Delta Etot -7.31233740225e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:26 Iteration 12 of 100" + "T00 ERR ... 2024-8-30 5:16:38 Iteration 12 of 100" ] }, { @@ -3462,11 +3455,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Total Energy -550.251646295\r\n", - "T00 ERR ... 2024-8-28 20:21:26 DIIs error 3.41304247752e-07\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Delta Etot -1.21190169011e-10\r\n", + "T00 ERR ... 2024-8-30 5:16:38 Total Energy -550.251646295\r\n", + "T00 ERR ... 2024-8-30 5:16:38 DIIs error 3.41304245193e-07\r\n", + "T00 ERR ... 2024-8-30 5:16:38 Delta Etot -1.22099663713e-10\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:26 Iteration 13 of 100" + "T00 ERR ... 2024-8-30 5:16:38 Iteration 13 of 100" ] }, { @@ -3474,11 +3467,11 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Total Energy -550.251646295\r\n", - "T00 ERR ... 2024-8-28 20:21:26 DIIs error 2.12495320497e-07\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Delta Etot -4.32009983342e-12\r\n", + "T00 ERR ... 2024-8-30 5:16:38 Total Energy -550.251646295\r\n", + "T00 ERR ... 2024-8-30 5:16:38 DIIs error 2.12495319801e-07\r\n", + "T00 ERR ... 2024-8-30 5:16:38 Delta Etot -4.32009983342e-12\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:26 Iteration 14 of 100" + "T00 ERR ... 2024-8-30 5:16:38 Iteration 14 of 100" ] }, { @@ -3486,13 +3479,13 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Total Energy -550.251646295\r\n", - "T00 ERR ... 2024-8-28 20:21:26 DIIs error 2.27911771742e-08\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Delta Etot -2.27373675443e-13\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Total Energy has converged to -2.27373675e-13[Ha] after 14 iterations. DIIS error is converged up to 2.27911772e-08\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Final Single Point Energy -550.251646295 Ha\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Final Local Exc contribution -36.714180508 Ha\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Final Non Local Ex contribution -11.5452624665 Ha\r\n", + "T00 ERR ... 2024-8-30 5:16:39 Total Energy -550.251646295\r\n", + "T00 ERR ... 2024-8-30 5:16:39 DIIs error 2.27911824138e-08\r\n", + "T00 ERR ... 2024-8-30 5:16:39 Delta Etot -9.09494701773e-13\r\n", + "T00 ERR ... 2024-8-30 5:16:39 Total Energy has converged to -9.09494702e-13[Ha] after 14 iterations. DIIS error is converged up to 2.27911824e-08\r\n", + "T00 ERR ... 2024-8-30 5:16:39 Final Single Point Energy -550.251646295 Ha\r\n", + "T00 ERR ... 2024-8-30 5:16:39 Final Local Exc contribution -36.714180508 Ha\r\n", + "T00 ERR ... 2024-8-30 5:16:39 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", @@ -3552,17 +3545,17 @@ "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 ... 2024-8-28 20:21:26 Electric Dipole is[e*bohr]:\r\n", + "T00 ERR ... 2024-8-30 5:16:39 Electric Dipole is[e*bohr]:\r\n", "\t\t dx=-0.244286847414\r\n", "\t\t dy=0.0461309778124\r\n", "\t\t dz=-0.127185037772\r\n", "T00 ERR ... Writing result to temp.orb\r\n", - "T00 ERR ... 2024-8-28 20:21:26 DFT calculation took 6.023728153 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:21:26 RPA level range [0:56]\r\n", - "T00 ERR ... 2024-8-28 20:21:26 GW level range [0:56]\r\n", - "T00 ERR ... 2024-8-28 20:21:26 BSE level range occ[0:21] virt[22:56]\r\n", + "T00 ERR ... 2024-8-30 5:16:39 DFT calculation took 6.029274875 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:16:39 RPA level range [0:56]\r\n", + "T00 ERR ... 2024-8-30 5:16:39 GW level range [0:56]\r\n", + "T00 ERR ... 2024-8-30 5:16:39 BSE level range occ[0:21] virt[22:56]\r\n", "T00 ERR ... BSE type: full\r\n", - "T00 ERR ... 2024-8-28 20:21:26 BSE Hamiltonian has size 1540x1540\r\n", + "T00 ERR ... 2024-8-30 5:16:39 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", @@ -3577,9 +3570,9 @@ "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 ... 2024-8-28 20:21:26 Using 4 threads\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Using native Eigen implementation, no BLAS overload \r\n", - "T00 ERR ... 2024-8-28 20:21:26 Molecule Coordinates [A] \r\n", + "T00 ERR ... 2024-8-30 5:16:39 Using 4 threads\r\n", + "T00 ERR ... 2024-8-30 5:16:39 Using native Eigen implementation, no BLAS overload \r\n", + "T00 ERR ... 2024-8-30 5:16:39 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", @@ -3589,7 +3582,12 @@ "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 ... 2024-8-28 20:21:26 DFT data was created by xtp" + "T00 ERR ... 2024-8-30 5:16:39 DFT data was created by xtp\r\n", + "T00 ERR ... 2024-8-30 5:16:39 Loaded DFT Basis Set 3-21G\r\n", + "T00 ERR ... 2024-8-30 5:16:39 Filled DFT Basis of size 57\r\n", + "T00 ERR ... 2024-8-30 5:16:39 Loaded Auxbasis Set aux-def2-svp\r\n", + "T00 ERR ... 2024-8-30 5:16:39 Filled Auxbasis of size 310\r\n", + "T00 ERR ... 2024-8-30 5:16:39 Calculating Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -3597,11 +3595,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Loaded DFT Basis Set 3-21G\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Filled DFT Basis of size 57\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Loaded Auxbasis Set aux-def2-svp\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Filled Auxbasis of size 310\r\n", - "T00 ERR ... 2024-8-28 20:21:26 Calculating Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-8-30 5:16:39 Calculated Mmn_beta (3-center-repulsion x orbitals) " ] }, { @@ -3609,7 +3603,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:27 Calculated Mmn_beta (3-center-repulsion x orbitals) " + "T00 ERR ... 2024-8-30 5:16:39 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" ] }, { @@ -3617,7 +3611,10 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:27 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH" + "T00 ERR ... 2024-8-30 5:16:39 Set hybrid exchange factor: 0.25\r\n", + "T00 ERR ... 2024-8-30 5:16:39 Calculated exchange-correlation expectation values \r\n", + "T00 ERR ... 2024-8-30 5:16:39 Calculated Hartree exchange contribution\r\n", + "T00 ERR ... 2024-8-30 5:16:39 Scissor shifting DFT energies by: 0 Hrt" ] }, { @@ -3625,19 +3622,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:27 Set hybrid exchange factor: 0.25\r\n", - "T00 ERR ... 2024-8-28 20:21:27 Calculated exchange-correlation expectation values \r\n", - "T00 ERR ... 2024-8-28 20:21:27 Calculated Hartree exchange contribution\r\n", - "T00 ERR ... 2024-8-28 20:21:27 Scissor shifting DFT energies by: 0 Hrt" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\r\n", - "T00 ERR ... 2024-8-28 20:21:28 Not converged PQP states are:0\r\n", - "T00 ERR ... 2024-8-28 20:21:28 Increase the grid search interval\r\n", + "T00 ERR ... 2024-8-30 5:16:40 Not converged PQP states are:0\r\n", + "T00 ERR ... 2024-8-30 5:16:40 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", @@ -3704,8 +3690,8 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:28 Calculated offdiagonal part of Sigma \r\n", - "T00 ERR ... 2024-8-28 20:21:28 Full quasiparticle Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:16:40 Calculated offdiagonal part of Sigma \r\n", + "T00 ERR ... 2024-8-30 5:16:40 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", @@ -3764,8 +3750,8 @@ "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 ... 2024-8-28 20:21:28 Diagonalized QP Hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:21:28 GW calculation took 1.113329766 seconds." + "T00 ERR ... 2024-8-30 5:16:40 Diagonalized QP Hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:16:40 GW calculation took 1.129005243 seconds." ] }, { @@ -3773,12 +3759,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:28 Setup Full triplet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:21:28 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2024-8-28 20:21:28 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:21:28 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:21:28 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2024-8-28 20:21:28 iter\tSearch Space\tNorm" + "T00 ERR ... 2024-8-30 5:16:40 Setup Full triplet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:16:40 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2024-8-30 5:16:40 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:16:40 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:16:40 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2024-8-30 5:16:40 iter\tSearch Space\tNorm" ] }, { @@ -3786,7 +3772,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:28 0 200 \t 7.96e-02 \t 0.00% converged" + "T00 ERR ... 2024-8-30 5:16:40 0 200 \t 7.96e-02 \t 0.00% converged" ] }, { @@ -3794,7 +3780,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:28 1 310 \t 1.04e-02 \t 0.00% converged" + "T00 ERR ... 2024-8-30 5:16:41 1 310 \t 1.04e-02 \t 0.00% converged" ] }, { @@ -3802,7 +3788,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:29 2 420 \t 6.95e-04 \t 46.00% converged" + "T00 ERR ... 2024-8-30 5:16:42 2 420 \t 6.95e-04 \t 46.00% converged" ] }, { @@ -3810,12 +3796,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:31 3 482 \t 5.87e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:21:31 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:21:31-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:21:31- Davidson ran for 3.157941045secs.\r\n", - "T00 ERR ... 2024-8-28 20:21:31-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:21:31 Solved BSE for triplets " + "T00 ERR ... 2024-8-30 5:16:43 3 482 \t 5.87e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:16:43 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:16:43-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:16:43- Davidson ran for 3.205699223secs.\r\n", + "T00 ERR ... 2024-8-30 5:16:43-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:16:43 Solved BSE for triplets " ] }, { @@ -3827,31 +3813,31 @@ "T00 ERR ... T = 1 Omega = +3.818144274953 eV lamdba = +324.77 nm = +12.4646 = -8.6464\r\n", "T00 ERR ... HOMO-0 -> LUMO+0 : 95.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 2 Omega = +4.700383803467 eV lamdba = +263.81 nm = +12.1069 = -7.4065\r\n", + "T00 ERR ... T = 2 Omega = +4.700383803468 eV lamdba = +263.81 nm = +12.1069 = -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 = +14.1197 = -7.9594\r\n", + "T00 ERR ... T = 3 Omega = +6.160338379656 eV lamdba = +201.29 nm = +14.1197 = -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 = +14.2503 = -7.5260\r\n", + "T00 ERR ... T = 4 Omega = +6.724265668360 eV lamdba = +184.41 nm = +14.2503 = -7.5260\r\n", "T00 ERR ... HOMO-1 -> LUMO+2 : 69.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 5 Omega = +7.131417844211 eV lamdba = +173.88 nm = +13.8517 = -6.7203\r\n", + "T00 ERR ... T = 5 Omega = +7.131417844207 eV lamdba = +173.88 nm = +13.8517 = -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 = +14.1685 = -6.9080\r\n", + "T00 ERR ... T = 6 Omega = +7.260458423361 eV lamdba = +170.79 nm = +14.1685 = -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 = +14.5166 = -6.8850\r\n", "T00 ERR ... HOMO-2 -> LUMO+0 : 96.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 8 Omega = +8.432092313287 eV lamdba = +147.06 nm = +15.0741 = -6.6421\r\n", + "T00 ERR ... T = 8 Omega = +8.432092313286 eV lamdba = +147.06 nm = +15.0741 = -6.6421\r\n", "T00 ERR ... HOMO-0 -> LUMO+3 : 63.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 9 Omega = +8.739020767009 eV lamdba = +141.89 nm = +15.7259 = -6.9869\r\n", "T00 ERR ... HOMO-5 -> LUMO+0 : 89.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 10 Omega = +8.868063186401 eV lamdba = +139.83 nm = +16.9033 = -8.0353\r\n", + "T00 ERR ... T = 10 Omega = +8.868063186398 eV lamdba = +139.83 nm = +16.9033 = -8.0353\r\n", "T00 ERR ... HOMO-2 -> LUMO+1 : 65.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 11 Omega = +8.895186988330 eV lamdba = +139.40 nm = +15.7561 = -6.8609\r\n", @@ -3859,7 +3845,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 12 Omega = +8.968190542032 eV lamdba = +138.27 nm = +15.4781 = -6.5099\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 13 Omega = +9.217862738057 eV lamdba = +134.52 nm = +16.1598 = -6.9420\r\n", + "T00 ERR ... T = 13 Omega = +9.217862738058 eV lamdba = +134.52 nm = +16.1598 = -6.9420\r\n", "T00 ERR ... HOMO-3 -> LUMO+0 : 74.7%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 14 Omega = +9.269886499161 eV lamdba = +133.77 nm = +16.1303 = -6.8604\r\n", @@ -3871,52 +3857,52 @@ "T00 ERR ... T = 16 Omega = +9.884802814828 eV lamdba = +125.45 nm = +17.0629 = -7.1781\r\n", "T00 ERR ... HOMO-6 -> LUMO+0 : 88.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 17 Omega = +10.108273903771 eV lamdba = +122.67 nm = +16.3849 = -6.2767\r\n", + "T00 ERR ... T = 17 Omega = +10.108273903770 eV lamdba = +122.67 nm = +16.3849 = -6.2767\r\n", "T00 ERR ... HOMO-0 -> LUMO+5 : 84.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 18 Omega = +10.365480657143 eV lamdba = +119.63 nm = +16.6468 = -6.2813\r\n", + "T00 ERR ... T = 18 Omega = +10.365480657144 eV lamdba = +119.63 nm = +16.6468 = -6.2813\r\n", "T00 ERR ... HOMO-2 -> LUMO+2 : 55.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 19 Omega = +10.842904490657 eV lamdba = +114.36 nm = +18.8301 = -7.9872\r\n", + "T00 ERR ... T = 19 Omega = +10.842904490656 eV lamdba = +114.36 nm = +18.8301 = -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 = +17.9552 = -7.0788\r\n", + "T00 ERR ... T = 20 Omega = +10.876356598948 eV lamdba = +114.01 nm = +17.9552 = -7.0788\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 21 Omega = +10.898920646067 eV lamdba = +113.77 nm = +17.6234 = -6.7245\r\n", + "T00 ERR ... T = 21 Omega = +10.898920646068 eV lamdba = +113.77 nm = +17.6234 = -6.7245\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 22 Omega = +11.003482183133 eV lamdba = +112.69 nm = +17.1337 = -6.1302\r\n", + "T00 ERR ... T = 22 Omega = +11.003482183134 eV lamdba = +112.69 nm = +17.1337 = -6.1302\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 23 Omega = +11.042506156232 eV lamdba = +112.29 nm = +17.8604 = -6.8179\r\n", + "T00 ERR ... T = 23 Omega = +11.042506156234 eV lamdba = +112.29 nm = +17.8604 = -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 = +17.2457 = -6.1558\r\n", + "T00 ERR ... T = 24 Omega = +11.089905396534 eV lamdba = +111.81 nm = +17.2457 = -6.1558\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 25 Omega = +11.126230816244 eV lamdba = +111.45 nm = +18.3692 = -7.2430\r\n", + "T00 ERR ... T = 25 Omega = +11.126230816246 eV lamdba = +111.45 nm = +18.3692 = -7.2430\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 26 Omega = +11.331272108259 eV lamdba = +109.43 nm = +17.6818 = -6.3505\r\n", + "T00 ERR ... T = 26 Omega = +11.331272108257 eV lamdba = +109.43 nm = +17.6818 = -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 = +18.6907 = -7.1819\r\n", + "T00 ERR ... T = 27 Omega = +11.508735747248 eV lamdba = +107.74 nm = +18.6907 = -7.1819\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 28 Omega = +11.618312094532 eV lamdba = +106.73 nm = +17.3404 = -5.7221\r\n", + "T00 ERR ... T = 28 Omega = +11.618312094533 eV lamdba = +106.73 nm = +17.3404 = -5.7221\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 29 Omega = +11.704347183183 eV lamdba = +105.94 nm = +19.4985 = -7.7941\r\n", + "T00 ERR ... T = 29 Omega = +11.704347183182 eV lamdba = +105.94 nm = +19.4985 = -7.7941\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 30 Omega = +11.711718958806 eV lamdba = +105.88 nm = +19.4826 = -7.7709\r\n", + "T00 ERR ... T = 30 Omega = +11.711718958805 eV lamdba = +105.88 nm = +19.4826 = -7.7709\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 31 Omega = +11.948416609507 eV lamdba = +103.78 nm = +17.5146 = -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 = +20.4957 = -8.5249\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 33 Omega = +12.157545907924 eV lamdba = +101.99 nm = +20.0727 = -7.9151\r\n", + "T00 ERR ... T = 33 Omega = +12.157545907923 eV lamdba = +101.99 nm = +20.0727 = -7.9151\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 34 Omega = +12.211215681371 eV lamdba = +101.55 nm = +19.0990 = -6.8878\r\n", + "T00 ERR ... T = 34 Omega = +12.211215681373 eV lamdba = +101.55 nm = +19.0990 = -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 = +20.2778 = -8.0173\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 36 Omega = +12.531466277603 eV lamdba = +98.95 nm = +19.3627 = -6.8312\r\n", + "T00 ERR ... T = 36 Omega = +12.531466277601 eV lamdba = +98.95 nm = +19.3627 = -6.8312\r\n", "T00 ERR ... HOMO-6 -> LUMO+1 : 52.8%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 37 Omega = +12.710559787059 eV lamdba = +97.56 nm = +19.5523 = -6.8418\r\n", @@ -3927,7 +3913,7 @@ "T00 ERR ... T = 39 Omega = +13.150170832344 eV lamdba = +94.30 nm = +19.7722 = -6.6221\r\n", "T00 ERR ... HOMO-0 -> LUMO+8 : 92.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 40 Omega = +13.189696254018 eV lamdba = +94.01 nm = +20.6157 = -7.4260\r\n", + "T00 ERR ... T = 40 Omega = +13.189696254019 eV lamdba = +94.01 nm = +20.6157 = -7.4260\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 41 Omega = +13.242730669188 eV lamdba = +93.64 nm = +19.6448 = -6.4020\r\n", "T00 ERR ... \r\n", @@ -3961,9 +3947,9 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 53 Omega = +14.899144998369 eV lamdba = +83.23 nm = +20.7519 = -5.8527\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 54 Omega = +14.911865306676 eV lamdba = +83.16 nm = +21.5240 = -6.6121\r\n", + "T00 ERR ... T = 54 Omega = +14.911865306677 eV lamdba = +83.16 nm = +21.5240 = -6.6121\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 55 Omega = +15.023612400470 eV lamdba = +82.54 nm = +21.7553 = -6.7317\r\n", + "T00 ERR ... T = 55 Omega = +15.023612400471 eV lamdba = +82.54 nm = +21.7553 = -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 = +21.5109 = -6.4140\r\n", @@ -3971,10 +3957,10 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 57 Omega = +15.281667023802 eV lamdba = +81.14 nm = +21.2658 = -5.9842\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 58 Omega = +15.418273188636 eV lamdba = +80.42 nm = +21.6049 = -6.1867\r\n", + "T00 ERR ... T = 58 Omega = +15.418273188637 eV lamdba = +80.42 nm = +21.6049 = -6.1867\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 72.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 59 Omega = +15.445957717729 eV lamdba = +80.28 nm = +22.0825 = -6.6365\r\n", + "T00 ERR ... T = 59 Omega = +15.445957717726 eV lamdba = +80.28 nm = +22.0825 = -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 = +21.2964 = -5.5938\r\n", @@ -3982,27 +3968,27 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 61 Omega = +15.755970297526 eV lamdba = +78.70 nm = +21.8586 = -6.1026\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 62 Omega = +15.794237212929 eV lamdba = +78.51 nm = +22.3890 = -6.5948\r\n", + "T00 ERR ... T = 62 Omega = +15.794237212930 eV lamdba = +78.51 nm = +22.3890 = -6.5948\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 63 Omega = +15.887784443830 eV lamdba = +78.05 nm = +21.9590 = -6.0713\r\n", + "T00 ERR ... T = 63 Omega = +15.887784443831 eV lamdba = +78.05 nm = +21.9590 = -6.0713\r\n", "T00 ERR ... HOMO-4 -> LUMO+7 : 53.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 64 Omega = +15.927972286890 eV lamdba = +77.85 nm = +22.8412 = -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 = +22.2909 = -6.2448\r\n", + "T00 ERR ... T = 65 Omega = +16.046005198007 eV lamdba = +77.28 nm = +22.2909 = -6.2448\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 66 Omega = +16.242258888105 eV lamdba = +76.34 nm = +22.9788 = -6.7366\r\n", + "T00 ERR ... T = 66 Omega = +16.242258888107 eV lamdba = +76.34 nm = +22.9788 = -6.7366\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 67 Omega = +16.320942318624 eV lamdba = +75.98 nm = +23.0225 = -6.7016\r\n", + "T00 ERR ... T = 67 Omega = +16.320942318621 eV lamdba = +75.98 nm = +23.0225 = -6.7016\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 68 Omega = +16.463292257125 eV lamdba = +75.32 nm = +22.6421 = -6.1788\r\n", "T00 ERR ... HOMO-6 -> LUMO+7 : 55.2%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 69 Omega = +16.574264452735 eV lamdba = +74.81 nm = +24.0419 = -7.4677\r\n", + "T00 ERR ... T = 69 Omega = +16.574264452736 eV lamdba = +74.81 nm = +24.0419 = -7.4677\r\n", "T00 ERR ... HOMO-1 -> LUMO+10 : 80.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 70 Omega = +16.598967393838 eV lamdba = +74.70 nm = +23.0431 = -6.4442\r\n", + "T00 ERR ... T = 70 Omega = +16.598967393835 eV lamdba = +74.70 nm = +23.0431 = -6.4442\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 71 Omega = +16.714574093453 eV lamdba = +74.19 nm = +22.3848 = -5.6702\r\n", "T00 ERR ... HOMO-6 -> LUMO+6 : 61.3%\r\n", @@ -4016,11 +4002,11 @@ "T00 ERR ... T = 74 Omega = +17.162778797202 eV lamdba = +72.25 nm = +24.1407 = -6.9780\r\n", "T00 ERR ... HOMO-5 -> LUMO+8 : 54.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 75 Omega = +17.355343441572 eV lamdba = +71.45 nm = +23.3563 = -6.0009\r\n", + "T00 ERR ... T = 75 Omega = +17.355343441573 eV lamdba = +71.45 nm = +23.3563 = -6.0009\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 76 Omega = +17.397706210722 eV lamdba = +71.27 nm = +24.2158 = -6.8181\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 77 Omega = +17.457811589558 eV lamdba = +71.03 nm = +23.9638 = -6.5059\r\n", + "T00 ERR ... T = 77 Omega = +17.457811589559 eV lamdba = +71.03 nm = +23.9638 = -6.5059\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 78 Omega = +17.605477532238 eV lamdba = +70.43 nm = +24.6710 = -7.0655\r\n", "T00 ERR ... \r\n", @@ -4034,7 +4020,7 @@ "T00 ERR ... T = 82 Omega = +18.214602516957 eV lamdba = +68.08 nm = +25.1588 = -6.9442\r\n", "T00 ERR ... HOMO-10 -> LUMO+0 : 50.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 83 Omega = +18.249197808494 eV lamdba = +67.95 nm = +24.4812 = -6.2320\r\n", + "T00 ERR ... T = 83 Omega = +18.249197808495 eV lamdba = +67.95 nm = +24.4812 = -6.2320\r\n", "T00 ERR ... HOMO-2 -> LUMO+9 : 63.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 84 Omega = +18.314048090542 eV lamdba = +67.71 nm = +24.6667 = -6.3526\r\n", @@ -4044,7 +4030,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 86 Omega = +18.501699434416 eV lamdba = +67.02 nm = +26.2721 = -7.7704\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 87 Omega = +18.523702134460 eV lamdba = +66.94 nm = +25.2808 = -6.7571\r\n", + "T00 ERR ... T = 87 Omega = +18.523702134461 eV lamdba = +66.94 nm = +25.2808 = -6.7571\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 88 Omega = +18.622429940186 eV lamdba = +66.59 nm = +24.8507 = -6.2283\r\n", "T00 ERR ... \r\n", @@ -4057,7 +4043,7 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 92 Omega = +19.120040627454 eV lamdba = +64.85 nm = +25.4977 = -6.3777\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 93 Omega = +19.322600842756 eV lamdba = +64.17 nm = +25.9881 = -6.6655\r\n", + "T00 ERR ... T = 93 Omega = +19.322600842757 eV lamdba = +64.17 nm = +25.9881 = -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 = +25.7062 = -6.2633\r\n", @@ -4066,23 +4052,23 @@ "T00 ERR ... \r\n", "T00 ERR ... T = 96 Omega = +19.625262453691 eV lamdba = +63.18 nm = +25.8605 = -6.2353\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 97 Omega = +19.802692387603 eV lamdba = +62.62 nm = +26.1547 = -6.3520\r\n", + "T00 ERR ... T = 97 Omega = +19.802692387602 eV lamdba = +62.62 nm = +26.1547 = -6.3520\r\n", "T00 ERR ... HOMO-0 -> LUMO+12 : 88.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 98 Omega = +19.849919455286 eV lamdba = +62.47 nm = +25.6859 = -5.8360\r\n", + "T00 ERR ... T = 98 Omega = +19.849919455285 eV lamdba = +62.47 nm = +25.6859 = -5.8360\r\n", "T00 ERR ... \r\n", "T00 ERR ... T = 99 Omega = +19.892712469765 eV lamdba = +62.33 nm = +26.9051 = -7.0124\r\n", "T00 ERR ... HOMO-0 -> LUMO+14 : 51.8%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... T = 100 Omega = +20.092955330632 eV lamdba = +61.71 nm = +27.0528 = -6.9599\r\n", + "T00 ERR ... T = 100 Omega = +20.092955330633 eV lamdba = +61.71 nm = +27.0528 = -6.9599\r\n", "T00 ERR ... HOMO-1 -> LUMO+13 : 85.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... 2024-8-28 20:21:31 Setup Full singlet hamiltonian \r\n", - "T00 ERR ... 2024-8-28 20:21:31 Davidson Solver using 4 threads.\r\n", - "T00 ERR ... 2024-8-28 20:21:31 Tolerance : 0.0001\r\n", - "T00 ERR ... 2024-8-28 20:21:31 DPR Correction\r\n", - "T00 ERR ... 2024-8-28 20:21:31 Matrix size : 1540x1540\r\n", - "T00 ERR ... 2024-8-28 20:21:31 iter\tSearch Space\tNorm" + "T00 ERR ... 2024-8-30 5:16:43 Setup Full singlet hamiltonian \r\n", + "T00 ERR ... 2024-8-30 5:16:43 Davidson Solver using 4 threads.\r\n", + "T00 ERR ... 2024-8-30 5:16:43 Tolerance : 0.0001\r\n", + "T00 ERR ... 2024-8-30 5:16:43 DPR Correction\r\n", + "T00 ERR ... 2024-8-30 5:16:43 Matrix size : 1540x1540\r\n", + "T00 ERR ... 2024-8-30 5:16:43 iter\tSearch Space\tNorm" ] }, { @@ -4090,7 +4076,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:31 0 200 \t 2.29e-01 \t 0.00% converged" + "T00 ERR ... 2024-8-30 5:16:44 0 200 \t 2.29e-01 \t 0.00% converged" ] }, { @@ -4098,7 +4084,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:32 1 310 \t 1.38e-02 \t 0.00% converged" + "T00 ERR ... 2024-8-30 5:16:44 1 310 \t 1.38e-02 \t 0.00% converged" ] }, { @@ -4106,7 +4092,7 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:33 2 420 \t 8.44e-04 \t 47.00% converged" + "T00 ERR ... 2024-8-30 5:16:45 2 420 \t 8.44e-04 \t 47.00% converged" ] }, { @@ -4114,12 +4100,12 @@ "output_type": "stream", "text": [ "\r\n", - "T00 ERR ... 2024-8-28 20:21:34 3 480 \t 5.81e-05 \t 100.00% converged\r\n", - "T00 ERR ... 2024-8-28 20:21:34 Davidson converged after 3 iterations.\r\n", - "T00 ERR ... 2024-8-28 20:21:34-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:21:34- Davidson ran for 3.514213924secs.\r\n", - "T00 ERR ... 2024-8-28 20:21:34-----------------------------------\r\n", - "T00 ERR ... 2024-8-28 20:21:35 Solved BSE for singlets " + "T00 ERR ... 2024-8-30 5:16:47 3 480 \t 5.81e-05 \t 100.00% converged\r\n", + "T00 ERR ... 2024-8-30 5:16:47 Davidson converged after 3 iterations.\r\n", + "T00 ERR ... 2024-8-30 5:16:47-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:16:47- Davidson ran for 3.499790825secs.\r\n", + "T00 ERR ... 2024-8-30 5:16:47-----------------------------------\r\n", + "T00 ERR ... 2024-8-30 5:16:47 Solved BSE for singlets " ] }, { @@ -4128,35 +4114,35 @@ "text": [ "\r\n", "T00 ERR ... ====== singlet energies (eV) ====== \r\n", - "T00 ERR ... S = 1 Omega = +6.277221403723 eV lamdba = +197.54 nm = +12.4903 = +0.6283 = -6.8413\r\n", + "T00 ERR ... S = 1 Omega = +6.277221403724 eV lamdba = +197.54 nm = +12.4903 = +0.6283 = -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 ... HOMO-1 -> LUMO+0 : 86.0%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 2 Omega = +6.462618815467 eV lamdba = +191.87 nm = +12.6537 = +1.1601 = -7.3512\r\n", + "T00 ERR ... S = 2 Omega = +6.462618815466 eV lamdba = +191.87 nm = +12.6537 = +1.1601 = -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 ... HOMO-0 -> LUMO+0 : 95.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 3 Omega = +7.602964057434 eV lamdba = +163.09 nm = +13.7960 = +0.3267 = -6.5198\r\n", + "T00 ERR ... S = 3 Omega = +7.602964057431 eV lamdba = +163.09 nm = +13.7960 = +0.3267 = -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 = +14.0718 = +0.3739 = -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 = +7.686029367837 eV lamdba = +161.33 nm = +14.0718 = +0.3739 = -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 = +8.213989300136 eV lamdba = +150.96 nm = +14.5502 = +0.5077 = -6.8440\r\n", + "T00 ERR ... S = 5 Omega = +8.213989300135 eV lamdba = +150.96 nm = +14.5502 = +0.5077 = -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 = +14.6174 = +1.0261 = -7.2154\r\n", + "T00 ERR ... S = 6 Omega = +8.428089555985 eV lamdba = +147.13 nm = +14.6174 = +1.0261 = -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 = +14.6430 = +0.8884 = -6.8914\r\n", + "T00 ERR ... S = 7 Omega = +8.639968781552 eV lamdba = +143.52 nm = +14.6430 = +0.8884 = -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 = +8.950120029684 eV lamdba = +138.55 nm = +14.9652 = +0.3384 = -6.3535\r\n", + "T00 ERR ... S = 8 Omega = +8.950120029683 eV lamdba = +138.55 nm = +14.9652 = +0.3384 = -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", @@ -4164,20 +4150,20 @@ "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 = +9.438749684362 eV lamdba = +131.37 nm = +15.1603 = +0.1727 = -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 ... S = 10 Omega = +9.438749684363 eV lamdba = +131.37 nm = +15.1603 = +0.1727 = -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 ... HOMO-1 -> LUMO+3 : 85.6%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 11 Omega = +9.562906736021 eV lamdba = +129.67 nm = +16.1006 = +0.2927 = -6.8303\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0528 dy = -0.0689 dz = +0.1254 |d|^2 = +0.0233 f = +0.0055\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0528 dy = +0.0689 dz = -0.1254 |d|^2 = +0.0233 f = +0.0055\r\n", "T00 ERR ... HOMO-3 -> LUMO+0 : 70.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 12 Omega = +9.650345598570 eV lamdba = +128.49 nm = +16.1784 = +0.4040 = -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 ... S = 12 Omega = +9.650345598571 eV lamdba = +128.49 nm = +16.1784 = +0.4040 = -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 ... HOMO-4 -> LUMO+0 : 65.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 13 Omega = +9.808473575547 eV lamdba = +126.42 nm = +15.7917 = +0.4796 = -6.4629\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0704 dy = -0.0729 dz = +0.1328 |d|^2 = +0.0279 f = +0.0067\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0704 dy = +0.0729 dz = -0.1328 |d|^2 = +0.0279 f = +0.0067\r\n", "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 = +16.4605 = +1.1615 = -7.4578\r\n", @@ -4185,44 +4171,44 @@ "T00 ERR ... HOMO-5 -> LUMO+0 : 87.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 15 Omega = +10.306594247822 eV lamdba = +120.31 nm = +16.9202 = +0.3493 = -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 ... 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 = +16.6203 = +0.1302 = -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 ... S = 16 Omega = +10.516335512755 eV lamdba = +117.91 nm = +16.6203 = +0.1302 = -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", - "T00 ERR ... S = 17 Omega = +10.536382573690 eV lamdba = +117.69 nm = +16.2579 = +0.3076 = -6.0291\r\n", + "T00 ERR ... S = 17 Omega = +10.536382573689 eV lamdba = +117.69 nm = +16.2579 = +0.3076 = -6.0291\r\n", "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 = +10.952134699058 eV lamdba = +113.22 nm = +17.1530 = +1.1853 = -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 ... S = 18 Omega = +10.952134699055 eV lamdba = +113.22 nm = +17.1530 = +1.1853 = -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 = +16.5456 = +0.0517 = -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 ... 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 = +17.1874 = +0.2003 = -6.0648\r\n", + "T00 ERR ... S = 20 Omega = +11.322889663396 eV lamdba = +109.51 nm = +17.1874 = +0.2003 = -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 ... HOMO-0 -> LUMO+6 : 78.4%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 21 Omega = +11.394506015159 eV lamdba = +108.82 nm = +18.2516 = +0.4272 = -7.2843\r\n", + "T00 ERR ... S = 21 Omega = +11.394506015161 eV lamdba = +108.82 nm = +18.2516 = +0.4272 = -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 = +11.607925466270 eV lamdba = +106.82 nm = +17.3130 = +0.3574 = -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 = +11.662795963860 eV lamdba = +106.32 nm = +17.9567 = +0.3447 = -6.6385\r\n", + "T00 ERR ... S = 23 Omega = +11.662795963857 eV lamdba = +106.32 nm = +17.9567 = +0.3447 = -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 = +11.756860002567 eV lamdba = +105.47 nm = +18.1405 = +0.4432 = -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 ... S = 24 Omega = +11.756860002568 eV lamdba = +105.47 nm = +18.1405 = +0.4432 = -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 = +17.3294 = +0.2544 = -5.6823\r\n", + "T00 ERR ... S = 25 Omega = +11.901558729544 eV lamdba = +104.19 nm = +17.3294 = +0.2544 = -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", @@ -4230,84 +4216,77 @@ "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 = +18.4099 = +0.7554 = -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 ... S = 27 Omega = +12.112288296279 eV lamdba = +102.38 nm = +18.4099 = +0.7554 = -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 = +17.6356 = +0.1925 = -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 ... HOMO-1 -> LUMO+7 : 90.3%" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\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 = +12.369737882802 eV lamdba = +100.24 nm = +18.4381 = +0.3373 = -6.4057\r\n", + "T00 ERR ... S = 29 Omega = +12.369737882799 eV lamdba = +100.24 nm = +18.4381 = +0.3373 = -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 = +12.443950433078 eV lamdba = +99.65 nm = +18.1232 = +0.3008 = -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 ... S = 30 Omega = +12.443950433077 eV lamdba = +99.65 nm = +18.1232 = +0.3008 = -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 ... \r\n", - "T00 ERR ... S = 31 Omega = +12.548577041961 eV lamdba = +98.82 nm = +19.0420 = +0.2881 = -6.7816\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0165 dy = -0.0300 dz = +0.0644 |d|^2 = +0.0053 f = +0.0016\r\n", + "T00 ERR ... S = 31 Omega = +12.548577041962 eV lamdba = +98.82 nm = +19.0420 = +0.2881 = -6.7816\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0165 dy = +0.0300 dz = -0.0644 |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 = +12.976553297251 eV lamdba = +95.56 nm = +18.9763 = +0.5347 = -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 = +18.9763 = +0.5347 = -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 = +19.0327 = +0.9571 = -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 = +19.0327 = +0.9571 = -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 = +19.3090 = +0.3481 = -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 = +13.560399064694 eV lamdba = +91.44 nm = +19.5229 = +0.1776 = -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 = +13.599049754539 eV lamdba = +91.18 nm = +19.7704 = +0.3681 = -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 ... 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 = +19.3205 = +0.4711 = -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 ... 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 = +13.693115966000 eV lamdba = +90.56 nm = +19.4279 = +0.6066 = -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 ... 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", "T00 ERR ... S = 39 Omega = +13.706534777518 eV lamdba = +90.47 nm = +19.7431 = +0.4844 = -6.5209\r\n", - "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 ... 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 = +19.3568 = +0.2959 = -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 ... \r\n", - "T00 ERR ... S = 41 Omega = +13.959330130470 eV lamdba = +88.83 nm = +19.8859 = +0.2090 = -6.1355\r\n", + "T00 ERR ... S = 41 Omega = +13.959330130471 eV lamdba = +88.83 nm = +19.8859 = +0.2090 = -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 = +20.0551 = +0.5871 = -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 = +20.1826 = +0.7262 = -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 ... S = 43 Omega = +14.263535336241 eV lamdba = +86.93 nm = +20.1826 = +0.7262 = -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 = +20.4878 = +0.9303 = -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 = +20.8169 = +0.3343 = -6.5583\r\n", + "T00 ERR ... S = 45 Omega = +14.592853690429 eV lamdba = +84.97 nm = +20.8169 = +0.3343 = -6.5583\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0202 dy = +0.0146 dz = -0.0140 |d|^2 = +0.0008 f = +0.0003\r\n", "T00 ERR ... HOMO-9 -> LUMO+0 : 74.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 46 Omega = +14.691717588702 eV lamdba = +84.40 nm = +19.9718 = +0.2324 = -5.5125\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0618 dy = -0.2486 dz = -0.0979 |d|^2 = +0.0752 f = +0.0271\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0618 dy = +0.2486 dz = +0.0979 |d|^2 = +0.0752 f = +0.0271\r\n", "T00 ERR ... HOMO-2 -> LUMO+6 : 78.2%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 47 Omega = +14.864091648669 eV lamdba = +83.42 nm = +20.7752 = +0.6354 = -6.5465\r\n", @@ -4315,7 +4294,7 @@ "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 = +20.2671 = +0.3229 = -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 = +14.928613007808 eV lamdba = +83.06 nm = +20.9576 = +0.4786 = -6.5076\r\n", @@ -4332,7 +4311,7 @@ "T00 ERR ... S = 52 Omega = +15.316311114507 eV lamdba = +80.96 nm = +20.9096 = +0.3832 = -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 = +21.8081 = +0.3376 = -6.7381\r\n", + "T00 ERR ... S = 53 Omega = +15.407588894008 eV lamdba = +80.48 nm = +21.8081 = +0.3376 = -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", @@ -4340,27 +4319,27 @@ "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.1188 dy = +0.1284 dz = -0.2215 |d|^2 = +0.0797 f = +0.0301\r\n", "T00 ERR ... HOMO-0 -> LUMO+9 : 77.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 55 Omega = +15.617223788023 eV lamdba = +79.40 nm = +21.5720 = +0.8477 = -6.8025\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0880 dy = -1.2557 dz = -0.6227 |d|^2 = +1.9724 f = +0.7547\r\n", + "T00 ERR ... S = 55 Omega = +15.617223788024 eV lamdba = +79.40 nm = +21.5720 = +0.8477 = -6.8025\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0880 dy = +1.2557 dz = +0.6227 |d|^2 = +1.9724 f = +0.7547\r\n", "T00 ERR ... HOMO-3 -> LUMO+6 : 55.5%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 56 Omega = +15.776849875525 eV lamdba = +78.60 nm = +21.5868 = +0.1571 = -5.9670\r\n", - "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.0173 dy = +0.0565 dz = +0.0177 |d|^2 = +0.0038 f = +0.0015\r\n", + "T00 ERR ... S = 56 Omega = +15.776849875526 eV lamdba = +78.60 nm = +21.5868 = +0.1571 = -5.9670\r\n", + "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0173 dy = -0.0565 dz = -0.0177 |d|^2 = +0.0038 f = +0.0015\r\n", "T00 ERR ... HOMO-1 -> LUMO+9 : 65.3%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 57 Omega = +15.903027841707 eV lamdba = +77.97 nm = +21.4759 = +0.4101 = -5.9829\r\n", - "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 ... S = 57 Omega = +15.903027841708 eV lamdba = +77.97 nm = +21.4759 = +0.4101 = -5.9829\r\n", + "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 = +15.928636719952 eV lamdba = +77.85 nm = +21.6431 = +0.6451 = -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 = +21.6726 = +0.3120 = -5.8233\r\n", + "T00 ERR ... S = 59 Omega = +16.161317413482 eV lamdba = +76.73 nm = +21.6726 = +0.3120 = -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 = +16.165981716060 eV lamdba = +76.70 nm = +21.8232 = +0.4076 = -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 = +21.8232 = +0.4076 = -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 = +22.1329 = +0.9278 = -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", @@ -4370,69 +4349,69 @@ "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 = +21.9678 = +0.4380 = -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 ... 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 = +22.9392 = +0.4020 = -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 = +22.9392 = +0.4020 = -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 = +22.4277 = +0.3124 = -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 = +16.988094288098 eV lamdba = +72.99 nm = +22.8123 = +0.4507 = -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 = +16.988094288097 eV lamdba = +72.99 nm = +22.8123 = +0.4507 = -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 = +22.8272 = +0.3359 = -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 = +22.8272 = +0.3359 = -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 = +17.214715383253 eV lamdba = +72.03 nm = +22.9047 = +0.4888 = -6.1788\r\n", + "T00 ERR ... S = 68 Omega = +17.214715383251 eV lamdba = +72.03 nm = +22.9047 = +0.4888 = -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 = +17.292747174784 eV lamdba = +71.71 nm = +23.5705 = +0.2318 = -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 ... HOMO-0 -> LUMO+10 : 93.7%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 70 Omega = +17.298616204967 eV lamdba = +71.68 nm = +23.2613 = +0.9645 = -6.9272\r\n", + "T00 ERR ... S = 70 Omega = +17.298616204969 eV lamdba = +71.68 nm = +23.2613 = +0.9645 = -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 = +23.2748 = +0.3041 = -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 ... S = 71 Omega = +17.448991088647 eV lamdba = +71.06 nm = +23.2748 = +0.3041 = -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 = +17.520647809135 eV lamdba = +70.77 nm = +23.0099 = +0.5430 = -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 = +23.0099 = +0.5430 = -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 = +17.715314073743 eV lamdba = +70.00 nm = +23.9460 = +0.5084 = -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", + "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", "T00 ERR ... HOMO-1 -> LUMO+10 : 53.1%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 74 Omega = +17.836298783158 eV lamdba = +69.52 nm = +23.9617 = +1.0960 = -7.2214\r\n", + "T00 ERR ... S = 74 Omega = +17.836298783159 eV lamdba = +69.52 nm = +23.9617 = +1.0960 = -7.2214\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.3664 dy = -0.4047 dz = +0.7235 |d|^2 = +0.8215 f = +0.3590\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 75 Omega = +18.087259572581 eV lamdba = +68.56 nm = +23.9242 = +1.0949 = -6.9318\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = +0.9927 dy = -0.2892 dz = +0.3808 |d|^2 = +1.2140 f = +0.5380\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 76 Omega = +18.144849492378 eV lamdba = +68.34 nm = +24.4378 = +0.5461 = -6.8390\r\n", + "T00 ERR ... S = 76 Omega = +18.144849492379 eV lamdba = +68.34 nm = +24.4378 = +0.5461 = -6.8390\r\n", "T00 ERR ... TrDipole length gauge[e*bohr] dx = -0.0716 dy = -0.6575 dz = -0.3898 |d|^2 = +0.5893 f = +0.2620\r\n", "T00 ERR ... HOMO-4 -> LUMO+8 : 52.4%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 77 Omega = +18.320320702131 eV lamdba = +67.68 nm = +24.2169 = +0.5587 = -6.4553\r\n", - "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 ... 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 = +24.4927 = +0.1908 = -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 = +18.550409183280 eV lamdba = +66.84 nm = +24.2870 = +0.6684 = -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 ... S = 79 Omega = +18.550409183279 eV lamdba = +66.84 nm = +24.2870 = +0.6684 = -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 ... HOMO-8 -> LUMO+3 : 60.3%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 80 Omega = +18.569586899643 eV lamdba = +66.78 nm = +24.3662 = +0.3965 = -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 ... HOMO-2 -> LUMO+9 : 64.6%\r\n", "T00 ERR ... \r\n", - "T00 ERR ... S = 81 Omega = +18.612252891394 eV lamdba = +66.62 nm = +24.9586 = +0.2384 = -6.5847\r\n", + "T00 ERR ... S = 81 Omega = +18.612252891395 eV lamdba = +66.62 nm = +24.9586 = +0.2384 = -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", @@ -4440,15 +4419,15 @@ "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 = +24.8950 = +0.3852 = -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 ... S = 83 Omega = +18.951259034699 eV lamdba = +65.43 nm = +24.8950 = +0.3852 = -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 ... \r\n", "T00 ERR ... S = 84 Omega = +19.045930752231 eV lamdba = +65.11 nm = +24.8021 = +0.5401 = -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", + "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", "T00 ERR ... HOMO-8 -> LUMO+4 : 61.1%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 85 Omega = +19.094894470989 eV lamdba = +64.94 nm = +24.5918 = +0.2337 = -5.7306\r\n", - "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 ... 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 = +25.6091 = +0.7397 = -7.0293\r\n", @@ -4456,24 +4435,24 @@ "T00 ERR ... HOMO-11 -> LUMO+0 : 96.9%\r\n", "T00 ERR ... \r\n", "T00 ERR ... S = 87 Omega = +19.374810351153 eV lamdba = +64.00 nm = +25.4658 = +1.0361 = -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 = +19.410446281934 eV lamdba = +63.88 nm = +25.0195 = +0.5873 = -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 = +25.1591 = +0.4968 = -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 ... S = 89 Omega = +19.519116513732 eV lamdba = +63.53 nm = +25.1591 = +0.4968 = -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 = +25.7890 = +0.2633 = -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 ... 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 = +19.812982932674 eV lamdba = +62.59 nm = +25.6717 = +0.5817 = -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 = +19.937306936556 eV lamdba = +62.19 nm = +25.9168 = +0.1874 = -6.1669\r\n", + "T00 ERR ... S = 92 Omega = +19.937306936555 eV lamdba = +62.19 nm = +25.9168 = +0.1874 = -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", @@ -4482,7 +4461,7 @@ "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 = +25.6566 = +0.1807 = -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 = +25.8790 = +0.4517 = -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", @@ -4490,27 +4469,27 @@ "T00 ERR ... S = 96 Omega = +20.218039740144 eV lamdba = +61.33 nm = +26.0618 = +0.5037 = -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 ... \r\n", - "T00 ERR ... S = 97 Omega = +20.515749852788 eV lamdba = +60.44 nm = +26.8380 = +0.3199 = -6.6422\r\n", + "T00 ERR ... S = 97 Omega = +20.515749852789 eV lamdba = +60.44 nm = +26.8380 = +0.3199 = -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 = +26.5521 = +0.6403 = -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 = +26.2491 = +0.6873 = -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 = +26.5955 = +0.2332 = -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 ... 2024-8-28 20:21:35 BSE calculation took 6.953831618 seconds.\r\n", - "T00 ERR ... 2024-8-28 20:21:35 GWBSE calculation finished \r\n", + "T00 ERR ... 2024-8-30 5:16:47 BSE calculation took 6.982118521 seconds.\r\n", + "T00 ERR ... 2024-8-30 5:16:47 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 ... 2024-8-28 20:21:35 Evaluating staticregion 1\r\n", - "T00 ERR ... 2024-8-28 20:21:35 Writing checkpoint to checkpoint_iter_1.hdf5" + "T00 ERR ... 2024-8-30 5:16:47 Evaluating staticregion 1\r\n", + "T00 ERR ... 2024-8-30 5:16:47 Writing checkpoint to checkpoint_iter_1.hdf5" ] }, { @@ -4546,10 +4525,10 @@ "execution_count": 23, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:21:35.371308Z", - "iopub.status.busy": "2024-08-28T20:21:35.371105Z", - "iopub.status.idle": "2024-08-28T20:21:35.449533Z", - "shell.execute_reply": "2024-08-28T20:21:35.449085Z" + "iopub.execute_input": "2024-08-30T05:16:47.600058Z", + "iopub.status.busy": "2024-08-30T05:16:47.599797Z", + "iopub.status.idle": "2024-08-30T05:16:47.682176Z", + "shell.execute_reply": "2024-08-30T05:16:47.681634Z" } }, "outputs": [], @@ -4596,10 +4575,10 @@ "execution_count": 24, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:21:35.453670Z", - "iopub.status.busy": "2024-08-28T20:21:35.452165Z", - "iopub.status.idle": "2024-08-28T20:21:35.760529Z", - "shell.execute_reply": "2024-08-28T20:21:35.760006Z" + "iopub.execute_input": "2024-08-30T05:16:47.685378Z", + "iopub.status.busy": "2024-08-30T05:16:47.685090Z", + "iopub.status.idle": "2024-08-30T05:16:48.004549Z", + "shell.execute_reply": "2024-08-30T05:16:48.003993Z" } }, "outputs": [], @@ -4617,16 +4596,16 @@ "execution_count": 25, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:21:35.763628Z", - "iopub.status.busy": "2024-08-28T20:21:35.762965Z", - "iopub.status.idle": "2024-08-28T20:21:35.913723Z", - "shell.execute_reply": "2024-08-28T20:21:35.913125Z" + "iopub.execute_input": "2024-08-30T05:16:48.007437Z", + "iopub.status.busy": "2024-08-30T05:16:48.007149Z", + "iopub.status.idle": "2024-08-30T05:16:48.175574Z", + "shell.execute_reply": "2024-08-30T05:16:48.174750Z" } }, "outputs": [ { "data": { - "image/png": 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", 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", "text/plain": [ "
" ] diff --git a/_sources/xtp-tutorials/geometry_optimization.ipynb.txt b/_sources/xtp-tutorials/geometry_optimization.ipynb.txt index 1c173176e..07d04ad42 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": "2024-08-28T20:21:38.260311Z", - "iopub.status.busy": "2024-08-28T20:21:38.260134Z", - "iopub.status.idle": "2024-08-28T20:21:38.760130Z", - "shell.execute_reply": "2024-08-28T20:21:38.759543Z" + "iopub.execute_input": "2024-08-30T05:16:50.761431Z", + "iopub.status.busy": "2024-08-30T05:16:50.761227Z", + "iopub.status.idle": "2024-08-30T05:16:51.287347Z", + "shell.execute_reply": "2024-08-30T05:16:51.286791Z" } }, "outputs": [], @@ -44,10 +44,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:21:38.763296Z", - "iopub.status.busy": "2024-08-28T20:21:38.763013Z", - "iopub.status.idle": "2024-08-28T20:21:38.774442Z", - "shell.execute_reply": "2024-08-28T20:21:38.773975Z" + "iopub.execute_input": "2024-08-30T05:16:51.290690Z", + "iopub.status.busy": "2024-08-30T05:16:51.290212Z", + "iopub.status.idle": "2024-08-30T05:16:51.301610Z", + "shell.execute_reply": "2024-08-30T05:16:51.301164Z" } }, "outputs": [], @@ -75,10 +75,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:21:38.777248Z", - "iopub.status.busy": "2024-08-28T20:21:38.776874Z", - "iopub.status.idle": "2024-08-28T20:21:38.782628Z", - "shell.execute_reply": "2024-08-28T20:21:38.782082Z" + "iopub.execute_input": "2024-08-30T05:16:51.304431Z", + "iopub.status.busy": "2024-08-30T05:16:51.304235Z", + "iopub.status.idle": "2024-08-30T05:16:51.310340Z", + "shell.execute_reply": "2024-08-30T05:16:51.309890Z" } }, "outputs": [], @@ -115,10 +115,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:21:38.785157Z", - "iopub.status.busy": "2024-08-28T20:21:38.784807Z", - "iopub.status.idle": "2024-08-28T20:22:24.401549Z", - "shell.execute_reply": "2024-08-28T20:22:24.400939Z" + "iopub.execute_input": "2024-08-30T05:16:51.312844Z", + "iopub.status.busy": "2024-08-30T05:16:51.312494Z", + "iopub.status.idle": "2024-08-30T05:17:37.678960Z", + "shell.execute_reply": "2024-08-30T05:17:37.678376Z" } }, "outputs": [ @@ -129,28 +129,25 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.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" + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -193,7 +190,14 @@ "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -205,6 +209,16 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -231,8 +245,8 @@ { "data": { "text/plain": [ - "array([[-3.50581786e-08, -3.51008111e-08, 3.19442265e-01],\n", - " [ 3.51079166e-08, 3.52216034e-08, -3.19442265e-01]])" + "array([[-3.50937057e-08, -3.51434437e-08, 3.19442265e-01],\n", + " [ 3.50723894e-08, 3.51150220e-08, -3.19442265e-01]])" ] }, "execution_count": 4, @@ -258,10 +272,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:22:24.404177Z", - "iopub.status.busy": "2024-08-28T20:22:24.403976Z", - "iopub.status.idle": "2024-08-28T20:31:33.618508Z", - "shell.execute_reply": "2024-08-28T20:31:33.617973Z" + "iopub.execute_input": "2024-08-30T05:17:37.681500Z", + "iopub.status.busy": "2024-08-30T05:17:37.681295Z", + "iopub.status.idle": "2024-08-30T05:26:53.936329Z", + "shell.execute_reply": "2024-08-30T05:26:53.935733Z" } }, "outputs": [ @@ -270,6 +284,20 @@ "output_type": "stream", "text": [ " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Step Time Energy fmax\n", + "GoodOldQuasiNewton: 0 05:17:41 -113.101204 0.3194\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" ] }, @@ -279,8 +307,7 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Step Time Energy fmax\n", - "GoodOldQuasiNewton: 0 20:22:28 -113.101204 0.3194\n" + "... ... Writing output to CO_summary.xml" ] }, { @@ -300,9 +327,6 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" ] }, @@ -313,15 +337,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -356,9 +380,6 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" ] }, @@ -370,16 +391,16 @@ "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "new radius 0.012247 \n" + "\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlnew radius 0.012247 \n" ] }, { @@ -400,7 +421,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.04277062912549338\n" + "Abs Gbar estimate 0.04277062913120152\n" ] }, { @@ -417,7 +438,7 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 1 20:23:17 -113.098913 0.3194\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 1 05:18:31 -113.098913 0.3194\n" ] }, { @@ -425,17 +446,14 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -445,9 +463,6 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" ] }, @@ -465,9 +480,7 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads" + "... ... Reading structure from CO.xyz" ] }, { @@ -475,17 +488,16 @@ "output_type": "stream", "text": [ "\n", - "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -517,15 +529,18 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\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" ] @@ -537,59 +552,62 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.09891342922353 -113.10120446793367\n" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "reject step\n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "new radius 0.006124 \n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlenergies -113.09891342922344 -113.10120446793371\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "eigenvalues 20.00 20.00 20.00 \n" + "reject step\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Corrected Newton step: abs(D) = 0.02 \n" + "new radius 0.006124 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.10842867545335763\n" + "eigenvalues 20.00 20.00 20.00 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "Corrected Newton step: abs(D) = 0.02 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 2 20:24:07 -113.100204 0.1650\n" + "Abs Gbar estimate 0.10842867546782847\n" ] }, { @@ -597,34 +615,20 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 2 05:19:22 -113.100204 0.1650\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\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" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -656,15 +660,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -676,6 +680,9 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" ] }, @@ -707,16 +714,16 @@ "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.10020359454828 -113.10120446793367\n" + "energies -113.10020359454823 -113.10120446793371\n" ] }, { @@ -751,7 +758,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.1525076980773868\n" + "Abs Gbar estimate 0.15250769809774037\n" ] }, { @@ -759,9 +766,16 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 3 20:24:59 -113.100741 0.1326\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 3 05:20:13 -113.100741 0.1326\n" ] }, { @@ -796,30 +810,24 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.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" + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -831,9 +839,6 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" ] }, @@ -867,84 +872,93 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.10074132944393 -113.10120446793367\n" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "reject step\n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "new radius 0.001531 \n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "eigenvalues 20.00 20.00 20.00 \n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlenergies -113.10074132944398 -113.10120446793371\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Corrected Newton step: abs(D) = 0.02 \n" + "reject step\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.17735970979806848\n" + "new radius 0.001531 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "eigenvalues 20.00 20.00 20.00 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 4 20:25:49 -113.100982 0.1157\n" + "Corrected Newton step: abs(D) = 0.02 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "Abs Gbar estimate 0.17735970982173882\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\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" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 4 05:21:04 -113.100982 0.1157\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\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" ] @@ -954,14 +968,10 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.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" ] @@ -973,6 +983,9 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" ] }, @@ -981,14 +994,7 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" @@ -1000,19 +1006,6 @@ "text": [ "\n", "... ... Saving data to CO.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" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -1033,27 +1026,27 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.10098236796557 -113.10120446793367\n" + "... ... Writing output to CO_summary.xmlenergies -113.10098236796563 -113.10120446793371\n" ] }, { @@ -1088,17 +1081,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.19048884059936005\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 5 20:26:39 -113.101096 0.1070\n" + "Abs Gbar estimate 0.19048884062478258\n" ] }, { @@ -1115,7 +1098,7 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 5 05:21:55 -113.101096 0.1070\n" ] }, { @@ -1146,17 +1129,14 @@ "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1198,14 +1178,14 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\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", @@ -1218,59 +1198,62 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.10109580257983 -113.10120446793367\n" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "reject step\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" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "new radius 0.000383 \n" + "energies -113.1010958025798 -113.10120446793371\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "eigenvalues 20.00 20.00 20.00 \n" + "reject step\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Corrected Newton step: abs(D) = 0.02 \n" + "new radius 0.000383 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.19722918724991323\n" + "eigenvalues 20.00 20.00 20.00 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "Corrected Newton step: abs(D) = 0.02 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 6 20:27:30 -113.101151 0.1026\n" + "Abs Gbar estimate 0.1972291872762353\n" ] }, { @@ -1280,10 +1263,7 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 6 05:22:46 -113.101151 0.1026\n" ] }, { @@ -1293,15 +1273,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1313,15 +1293,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1333,15 +1313,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1353,6 +1333,9 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" ] }, @@ -1363,6 +1346,9 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" ] }, @@ -1373,17 +1359,17 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.10115073499112 -113.10120446793367\n" + "... ... Writing output to CO_summary.xmlenergies -113.10115073499117 -113.10120446793371\n" ] }, { @@ -1397,14 +1383,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "Energy prediction factor 1.3134242789707993\n" + "Energy prediction factor 1.3134242789289698\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Force prediction factor 0.9871071542321169\n" + "Force prediction factor 0.9871071542304929\n" ] }, { @@ -1446,7 +1432,8 @@ "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { @@ -1454,9 +1441,8 @@ "output_type": "stream", "text": [ "\n", - "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 7 20:28:20 -113.101164 0.1004\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 7 05:23:37 -113.101164 0.1004\n" ] }, { @@ -1464,10 +1450,31 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Writing output to CO_summary.xml" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + " Using 2 threads\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1499,15 +1506,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1520,7 +1527,24 @@ "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1542,9 +1566,6 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" ] }, @@ -1555,7 +1576,7 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.10116369011213 -113.10115073499112\n" + "... ... Writing output to CO_summary.xmlenergies -113.10116369011205 -113.10115073499117\n" ] }, { @@ -1569,14 +1590,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "Energy prediction factor 0.9946121484361168\n" + "Energy prediction factor 0.9946121303287676\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Force prediction factor -188.69764592296977\n" + "Force prediction factor -188.69767385629805\n" ] }, { @@ -1611,7 +1632,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.019708724384922695\n" + "Abs Gbar estimate 0.01970872443140029\n" ] }, { @@ -1619,9 +1640,16 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 8 20:29:09 -113.101178 0.0998\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 8 05:24:27 -113.101178 0.0998\n" ] }, { @@ -1629,7 +1657,14 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1641,9 +1676,6 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" ] }, @@ -1652,9 +1684,6 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" ] }, @@ -1667,6 +1696,16 @@ "... ... Writing output to CO_summary.xml" ] }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" + ] + }, { "name": "stdout", "output_type": "stream", @@ -1675,14 +1714,17 @@ "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1694,15 +1736,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1734,7 +1776,7 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.10117777029024 -113.10116369011213\n" + "... ... Writing output to CO_summary.xmlenergies -113.10117777029018 -113.10116369011205\n" ] }, { @@ -1748,14 +1790,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "Energy prediction factor 3.652723756197851e-05\n" + "Energy prediction factor 3.652825996058873e-05\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Force prediction factor 0.0010674955609882744\n" + "Force prediction factor 0.0010677222361412\n" ] }, { @@ -1790,7 +1832,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.018835386963177325\n" + "Abs Gbar estimate 0.018835386890663882\n" ] }, { @@ -1807,7 +1849,7 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 9 20:29:59 -113.101231 0.0993\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 9 05:25:17 -113.101231 0.0993\n" ] }, { @@ -1824,17 +1866,14 @@ "text": [ "\n", "... ... Saving data to CO.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" + "... ... Writing output to CO_summary.xml Using 2 threads" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", + "\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" @@ -1845,9 +1884,6 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" ] }, @@ -1860,6 +1896,16 @@ "... ... Writing output to CO_summary.xml" ] }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" + ] + }, { "name": "stdout", "output_type": "stream", @@ -1911,16 +1957,26 @@ "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "energies -113.10123110034624 -113.10117777029024\n" + "\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlenergies -113.1012311003462 -113.10117777029018\n" ] }, { @@ -1934,14 +1990,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "Energy prediction factor 5.783959917815551e-05\n" + "Energy prediction factor 5.784281470888608e-05\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Force prediction factor 0.0024740795150204544\n" + "Force prediction factor 0.0024740275284250964\n" ] }, { @@ -1976,7 +2032,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.0156558113905628\n" + "Abs Gbar estimate 0.015655811291855427\n" ] }, { @@ -1986,7 +2042,7 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 10 20:30:48 -113.101425 0.0970\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 10 05:26:07 -113.101425 0.0970\n" ] }, { @@ -1994,7 +2050,14 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -2006,7 +2069,14 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Writing output to CO_summary.xml" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" @@ -2059,7 +2129,14 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Writing output to CO_summary.xml" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" @@ -2082,15 +2159,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] diff --git a/_sources/xtp-tutorials/single_point.ipynb.txt b/_sources/xtp-tutorials/single_point.ipynb.txt index 3701c26bf..5b01f8f1e 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": "2024-08-28T20:31:35.966749Z", - "iopub.status.busy": "2024-08-28T20:31:35.966315Z", - "iopub.status.idle": "2024-08-28T20:31:36.377603Z", - "shell.execute_reply": "2024-08-28T20:31:36.377008Z" + "iopub.execute_input": "2024-08-30T05:26:56.565773Z", + "iopub.status.busy": "2024-08-30T05:26:56.565552Z", + "iopub.status.idle": "2024-08-30T05:26:57.010479Z", + "shell.execute_reply": "2024-08-30T05:26:57.009782Z" } }, "outputs": [], @@ -42,10 +42,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:31:36.380600Z", - "iopub.status.busy": "2024-08-28T20:31:36.380214Z", - "iopub.status.idle": "2024-08-28T20:31:36.383830Z", - "shell.execute_reply": "2024-08-28T20:31:36.383205Z" + "iopub.execute_input": "2024-08-30T05:26:57.014563Z", + "iopub.status.busy": "2024-08-30T05:26:57.013780Z", + "iopub.status.idle": "2024-08-30T05:26:57.017721Z", + "shell.execute_reply": "2024-08-30T05:26:57.017076Z" } }, "outputs": [], @@ -69,10 +69,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:31:36.386260Z", - "iopub.status.busy": "2024-08-28T20:31:36.385938Z", - "iopub.status.idle": "2024-08-28T20:31:36.391283Z", - "shell.execute_reply": "2024-08-28T20:31:36.390853Z" + "iopub.execute_input": "2024-08-30T05:26:57.020590Z", + "iopub.status.busy": "2024-08-30T05:26:57.020198Z", + "iopub.status.idle": "2024-08-30T05:26:57.025770Z", + "shell.execute_reply": "2024-08-30T05:26:57.025312Z" } }, "outputs": [], @@ -94,10 +94,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:31:36.393572Z", - "iopub.status.busy": "2024-08-28T20:31:36.393378Z", - "iopub.status.idle": "2024-08-28T20:31:36.396201Z", - "shell.execute_reply": "2024-08-28T20:31:36.395580Z" + "iopub.execute_input": "2024-08-30T05:26:57.028382Z", + "iopub.status.busy": "2024-08-30T05:26:57.028195Z", + "iopub.status.idle": "2024-08-30T05:26:57.031209Z", + "shell.execute_reply": "2024-08-30T05:26:57.030413Z" } }, "outputs": [], @@ -118,10 +118,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:31:36.398988Z", - "iopub.status.busy": "2024-08-28T20:31:36.398548Z", - "iopub.status.idle": "2024-08-28T20:31:36.401480Z", - "shell.execute_reply": "2024-08-28T20:31:36.401021Z" + "iopub.execute_input": "2024-08-30T05:26:57.034056Z", + "iopub.status.busy": "2024-08-30T05:26:57.033516Z", + "iopub.status.idle": "2024-08-30T05:26:57.036896Z", + "shell.execute_reply": "2024-08-30T05:26:57.036273Z" } }, "outputs": [], @@ -143,10 +143,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:31:36.403832Z", - "iopub.status.busy": "2024-08-28T20:31:36.403516Z", - "iopub.status.idle": "2024-08-28T20:31:36.406244Z", - "shell.execute_reply": "2024-08-28T20:31:36.405601Z" + "iopub.execute_input": "2024-08-30T05:26:57.039736Z", + "iopub.status.busy": "2024-08-30T05:26:57.039336Z", + "iopub.status.idle": "2024-08-30T05:26:57.042325Z", + "shell.execute_reply": "2024-08-30T05:26:57.041665Z" } }, "outputs": [], @@ -166,10 +166,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:31:36.408670Z", - "iopub.status.busy": "2024-08-28T20:31:36.408250Z", - "iopub.status.idle": "2024-08-28T20:31:40.425908Z", - "shell.execute_reply": "2024-08-28T20:31:40.425288Z" + "iopub.execute_input": "2024-08-30T05:26:57.045148Z", + "iopub.status.busy": "2024-08-30T05:26:57.044754Z", + "iopub.status.idle": "2024-08-30T05:27:01.085906Z", + "shell.execute_reply": "2024-08-30T05:27:01.085250Z" } }, "outputs": [ @@ -186,7 +186,7 @@ { "data": { "text/plain": [ - "-113.0030460075142" + "-113.00304600751419" ] }, "execution_count": 7, @@ -212,10 +212,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:31:40.458767Z", - "iopub.status.busy": "2024-08-28T20:31:40.458139Z", - "iopub.status.idle": "2024-08-28T20:31:40.645430Z", - "shell.execute_reply": "2024-08-28T20:31:40.644728Z" + "iopub.execute_input": "2024-08-30T05:27:01.120677Z", + "iopub.status.busy": "2024-08-30T05:27:01.120138Z", + "iopub.status.idle": "2024-08-30T05:27:01.321167Z", + "shell.execute_reply": "2024-08-30T05:27:01.320486Z" } }, "outputs": [ diff --git a/searchindex.js b/searchindex.js index 0540f4787..c61d6ec22 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", 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27, 36, 37, 54, 55, 56, 64, 117, 126, 144, 147, 148, 154, 159, 160, 165, 167, 169, 172, 178, 180, 183, 189, 190, 191, 193, 194, 197], "clarifi": 1, "expect": [1, 156, 157, 179, 180], "take": [1, 2, 5, 14, 27, 32, 33, 36, 38, 54, 57, 156, 157, 162, 165, 167, 172, 178, 190, 194], "appropri": [1, 2, 3, 5, 36, 194], "fair": 1, "correct": [1, 2, 3, 5, 10, 22, 27, 38, 65, 91, 94, 99, 115, 116, 156, 157, 159, 167, 171, 172, 178, 190, 194], "action": [1, 36], "ani": [1, 2, 3, 4, 5, 6, 10, 25, 33, 36, 38, 147, 153, 156, 157, 160, 179, 180, 193], "instanc": [1, 2, 36, 147], "right": [1, 6, 10, 27, 33, 36, 37, 38, 52, 99, 125, 128, 147, 171, 193, 194], "remov": [1, 4, 6, 10, 27, 33, 36, 38, 42, 54, 99, 103, 104, 124, 147, 153, 156, 157, 165, 167, 171, 172, 178, 190, 194], "edit": [1, 37], "reject": [1, 2, 159], "commit": [1, 2], "wiki": [1, 160], "issu": [1, 2, 3, 36, 147, 154, 155, 156, 157], "align": [1, 147, 171, 193, 194], "ban": 1, "temporarili": 1, "perman": 1, "thei": [1, 5, 25, 36, 37, 38, 147, 153, 156, 157, 159, 161, 193, 194], "deem": 1, "threaten": 1, "offens": 1, "harm": 1, "appli": [1, 5, 10, 19, 27, 36, 38, 133, 165, 167, 172, 178, 190], "both": [1, 4, 5, 10, 19, 27, 33, 36, 38, 39, 55, 147, 155, 157, 161, 171, 194], "within": [1, 2, 4, 5, 7, 27, 33, 36, 38, 91, 153, 171, 172, 188, 189, 194], "space": [1, 2, 7, 10, 11, 21, 25, 27, 33, 35, 36, 37, 38, 54, 117, 147, 156, 157, 165, 167, 172, 178, 190, 193], "when": [1, 2, 3, 5, 6, 10, 26, 27, 33, 36, 38, 52, 143, 147], "individu": [1, 33, 156, 157, 172, 190, 194], "repres": [1, 10, 36, 38, 147], "offici": 1, "mail": 1, "post": [1, 5, 10, 27, 30, 33, 36, 38, 75, 76, 77, 78, 79, 91, 93, 94], "via": [1, 3, 5, 36, 154, 156, 157, 160, 161, 163, 165, 166, 167, 168, 169, 170, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 191, 192, 193, 194, 195, 201, 202, 203, 205, 206, 207, 208], "social": 1, "media": 1, "account": [1, 10, 36, 38, 194], "act": [1, 8, 11, 12, 13, 14, 15, 16, 19, 22, 28, 29, 33, 38], "appoint": 1, "onlin": 1, "offlin": 1, "event": [1, 155, 194], "represent": [1, 5, 33, 34, 36, 147], "mai": [1, 2, 3, 5, 36, 193, 194], "further": [1, 5, 36, 37, 154, 156, 194], "defin": [1, 2, 4, 5, 10, 22, 27, 33, 34, 35, 36, 38, 54, 128, 147, 148, 158, 189, 190, 193, 194], "abus": 1, "otherwis": [1, 2, 10, 27, 36, 38, 109, 144, 161, 163, 165, 166, 167, 168, 169, 170, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 192, 194, 195], "report": [1, 156, 157], "contact": 1, "team": 1, "votca": [1, 3, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 31, 32, 33, 34, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 151, 152, 153, 154, 155, 160, 162, 171, 189, 191, 194, 197, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209], "googlegroup": 1, "com": [1, 2, 3, 5, 154, 155, 156, 157], "review": 1, "investig": 1, "complaint": 1, "respond": 1, "wai": [1, 2, 5, 27, 32, 34, 36, 38, 51, 60, 62, 99, 108, 110, 147, 157, 161, 162, 191, 193, 194, 201], "circumst": 1, "oblig": 1, "confidenti": 1, "regard": 1, "incid": 1, "detail": [1, 2, 5, 6, 10, 32, 34, 36, 38, 147, 162, 194], "specif": [1, 3, 6, 10, 11, 13, 22, 24, 26, 27, 29, 33, 34, 35, 36, 37, 38, 67, 123, 129, 147, 157, 161, 165, 167, 171, 172, 178, 190], "polici": 1, "separ": [1, 2, 8, 10, 11, 12, 13, 14, 15, 16, 19, 21, 22, 27, 28, 29, 33, 35, 36, 38, 57, 154, 156, 157, 190, 193, 194, 202, 203, 205, 206, 207, 208], "who": 1, "do": [1, 2, 5, 6, 7, 10, 18, 22, 27, 28, 29, 33, 34, 36, 37, 38, 52, 54, 64, 103, 104, 123, 125, 139, 141, 147, 154, 155, 156, 157, 160, 161, 167, 172, 178, 190, 193, 194], "good": [1, 2, 36, 37, 147, 193, 194], "faith": 1, "face": 1, "temporari": [1, 165, 167, 172, 178, 190], "repercuss": 1, "determin": [1, 2, 5, 27, 36, 38, 54, 147, 156, 157, 166, 185, 194], "": [1, 2, 3, 4, 5, 6, 7, 10, 27, 38, 54, 128, 147, 153, 154, 155, 156, 157, 159, 160, 162, 165, 167, 169, 172, 176, 178, 189, 190, 191, 193, 199, 200, 201, 202, 203, 205, 206], "leadership": 1, "adapt": 1, "coven": 1, "version": [1, 2, 5, 6, 23, 27, 32, 33, 36, 38, 67, 151, 152, 153, 154, 155, 156, 157, 162], "1": [1, 2, 3, 5, 7, 10, 11, 20, 22, 26, 27, 29, 31, 33, 35, 36, 37, 38, 115, 116, 121, 123, 126, 128, 129, 136, 147, 148, 151, 152, 154, 155, 156, 157, 159, 160, 164, 165, 167, 168, 171, 172, 178, 179, 180, 185, 188, 190, 191, 193, 194, 199, 200, 201, 202, 203, 205, 206, 207, 208], "4": [1, 2, 5, 6, 7, 27, 33, 36, 38, 125, 147, 154, 155, 156, 157, 159, 160, 161, 165, 167, 172, 178, 180, 184, 190, 193, 194], "avail": [1, 2, 3, 5, 6, 10, 19, 32, 36, 37, 38, 147, 154, 156, 157, 162, 202, 203, 205, 206, 207, 208], "http": [1, 2, 3, 5, 6, 7, 36, 154, 155, 156, 157, 160], "org": [1, 2, 6, 7, 36, 154, 155, 156, 157, 160], "page": [2, 6], "design": [2, 161, 194], "give": [2, 3, 5, 10, 27, 36, 38, 54, 160, 161, 172, 188, 193], "new": [2, 5, 6, 25, 26, 27, 29, 33, 34, 36, 38, 45, 51, 68, 71, 83, 121, 123, 126, 129, 145, 148, 156, 157, 159, 174, 191, 201, 209], "guidelin": [2, 4], "standard": [2, 3, 4, 6, 10, 33, 34, 36, 38, 154, 155, 156, 157, 194], "To": [2, 3, 4, 5, 6, 10, 33, 36, 37, 38, 147, 153, 154, 160, 161, 193, 194], "pleas": [2, 3, 5, 6, 27, 32, 34, 38, 128, 154, 155, 156, 157, 162], "repo": [2, 3, 153], "sure": [2, 5, 10, 32, 37, 38, 153, 162], "much": [2, 3, 4, 5, 36], "possibl": [2, 4, 6, 27, 33, 36, 37, 38, 52, 54, 99, 100, 123, 135, 147, 160, 179, 180, 194], "error": [2, 7, 10, 27, 33, 36, 38, 54, 83, 121, 123, 128, 129, 136, 153, 156, 157, 161, 163, 165, 166, 167, 168, 169, 170, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 192, 195], "messag": [2, 3, 21, 23, 25, 27, 38, 47, 49, 51, 52, 54, 58, 65, 67, 100, 123, 125, 127, 128, 129, 130, 132, 134, 135, 153, 154, 156, 157, 191, 197, 201, 204, 209], "oper": [2, 3, 27, 38, 123, 129, 147, 148, 155, 156, 157, 161, 165, 167, 171, 172, 178, 190, 193, 194], "system": [2, 3, 4, 5, 6, 7, 10, 17, 27, 29, 33, 34, 35, 36, 37, 38, 54, 147, 154, 156, 157, 162, 163, 165, 166, 167, 168, 170, 171, 173, 174, 175, 181, 183, 184, 186, 187, 188, 192, 193], "compil": [2, 3, 5, 151, 152, 154, 155, 156, 157], "wa": [2, 3, 4, 5, 10, 27, 33, 36, 38, 54, 156, 157], "depend": [2, 10, 27, 32, 33, 36, 38, 52, 99, 147, 162, 171, 193, 194], "were": [2, 4, 36, 194], "instal": [2, 6, 34, 38, 149, 153, 154, 155, 156, 157, 161, 162], "being": [2, 3, 6, 10, 36, 38, 193, 194], "run": [2, 3, 6, 9, 10, 18, 27, 30, 32, 33, 34, 38, 64, 118, 119, 147, 153, 155, 156, 157, 158, 159, 175, 178, 179, 189, 194, 202, 203, 205, 206, 207, 208], "can": [2, 3, 5, 6, 9, 10, 14, 19, 25, 27, 29, 33, 34, 35, 36, 37, 38, 57, 81, 83, 147, 148, 149, 153, 154, 155, 156, 157, 159, 160, 161, 163, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 201], "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, 162], "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, 175, 178, 190, 194, 202, 203], "cmake": [2, 153, 161], "target": [2, 3, 5, 7, 10, 27, 30, 36, 38, 73, 91, 109, 117, 145, 147, 159, 184], "your": [2, 5, 6, 32, 158, 162, 189], "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, 165, 171, 173, 178, 191, 193, 194, 201], "complet": [2, 6, 10, 32, 33, 36, 37, 38, 154, 155, 156, 157, 162, 194], "overview": [2, 5, 36, 153, 194], "doc": [2, 36, 153], "everi": [2, 3, 5, 10, 11, 21, 22, 27, 29, 33, 36, 38, 60, 62, 63, 148, 155, 179, 194], "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, 189, 193, 194, 202, 203, 205, 206], "copyright": 2, "fortun": 2, "find": [2, 3, 5, 6, 27, 38, 54, 147, 153, 155, 156, 157, 161, 189, 194], "small": [2, 5, 10, 36, 37, 38, 147, 154, 156, 157, 161, 167, 172, 178, 190, 193, 194], "request": [2, 153, 156, 157], "master": [2, 3, 27, 30, 32, 38, 64, 162, 194], "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, 184, 194], "nativ": [2, 3, 156, 157, 160], "support": [2, 5, 6, 27, 33, 36, 37, 38, 141, 191, 201], "For": [2, 3, 4, 5, 6, 10, 21, 32, 33, 34, 36, 38, 147, 149, 154, 156, 157, 159, 161, 162, 174, 186, 191, 193, 194, 197], "non": [2, 3, 6, 10, 27, 28, 29, 33, 34, 36, 38, 52, 99, 100, 134, 135, 144, 156, 157, 193], "instead": [2, 5, 6, 13, 27, 33, 34, 36, 37, 38, 123, 124, 129, 147, 154, 156, 161, 173, 193, 194], "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, 165, 166, 167, 168, 169, 170, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 192, 195], "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, 171, 189, 190, 193, 194, 199, 200, 202, 203, 205, 206], "docker": 2, "necessari": [2, 3, 5, 6, 36, 193, 194], "see": [2, 3, 5, 6, 10, 19, 33, 36, 37, 38, 147, 149, 153, 154, 155, 156, 157, 160, 161, 194], "buildenv": 2, 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"trigger": [2, 193], "manual": [2, 6, 25, 36, 37, 38, 153, 156, 157], "go": [2, 5, 36, 161, 193], "made": [2, 6, 147], "branch": [2, 3], "creation": 2, "pick": [2, 3, 5, 147, 190], "tag": [2, 6, 27, 30, 33, 36, 38, 47, 54, 137, 156, 157, 161, 165, 167, 172, 178, 190, 191, 201], "box": [2, 5, 11, 14, 22, 33, 36, 38, 179, 180, 194], "changelog": 2, "alreadi": [2, 5, 6, 15, 27, 33, 36, 38, 54, 154, 155, 193, 194], "section": [2, 5, 10, 32, 33, 35, 36, 37, 38, 148, 153, 156, 157, 162], "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, 167, 172, 178, 190, 191, 209], "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, 168, 171, 173, 178, 179, 180, 185, 189, 192], "yesyesy": 2, "deploi": 2, "so": [2, 3, 4, 5, 6, 27, 32, 36, 37, 38, 134, 147, 153, 154, 156, 157, 160, 161, 162, 193, 194], "far": [2, 5, 147, 153, 174, 194], "superann": 2, "after": [2, 5, 10, 11, 22, 27, 29, 33, 36, 37, 38, 48, 155, 156, 157, 165, 167, 172, 178, 190, 194], "spous": 2, "core": [2, 3, 10, 32, 36, 38, 149, 157, 162, 163, 165, 167, 172, 178, 190], "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, 165, 167, 168, 171, 172, 178, 188, 190, 192, 193, 194], "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, 165, 166, 167, 168, 169, 170, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 192, 193, 195, 202, 203, 205, 206, 207, 208], "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, 165, 167, 171, 172, 173, 174, 175, 176, 178, 184, 185, 190, 191, 192, 193, 194, 201], "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, 171, 193, 194], "origin": [2, 8, 10, 11, 12, 13, 14, 15, 16, 19, 22, 28, 29, 38, 147, 171, 194], "6": [2, 7, 10, 18, 27, 33, 36, 38, 64, 66, 90, 154, 155, 156, 157, 159, 160, 174, 194], "superpelagia": 2, "supergitta": 2, "memori": [2, 36, 147, 194], "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, 162, 174, 194, 199, 200, 202, 203, 205, 206], "point": [2, 10, 11, 20, 27, 36, 37, 38, 99, 125, 128, 154, 156, 157, 158, 162, 167, 172, 178, 190, 192, 193, 194], "look": [2, 3, 4, 5, 6, 10, 32, 33, 36, 37, 38, 153, 154, 155, 156, 157, 161, 162, 193, 194], "though": [2, 10, 37, 38], "alwai": [2, 5, 27, 33, 36, 38, 125, 147, 153, 193, 194], "now": [2, 5, 6, 36, 37, 154, 155, 156, 157, 159], "effort": 2, "realli": [2, 194], "enforc": [2, 10, 27, 38, 109, 193], "practic": [2, 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Bibliography", "6.4.1.4.2. coupling", "6.4.1.4.3. densityanalysis", "6.4.1.4.4. dftgwbse", "6.4.1.4.5. diabatization", "6.3.1.4.1. eanalyze", "6.3.1.4.2. einternal", "2. Electronic Structure Theories", "6.2.1.4.1. eqm", "6.4.1.4.6. excitoncoupling", "6.4.1.4.7. gencube", "6.4.1.4.15. gpu_benchmark", "6.3.1.4.3. ianalyze", "6.2.1.4.2. iexcitoncl", "6.2.1.4.3. iqm", "6.3.1.4.4. kmclifetime", "6.3.1.4.5. kmcmultiple", "6.4.1.4.8. log2mps", "6.3.1.4.6. mapchecker", "6.4.1.4.14. mol2orb", "6.4.1.4.9. molpol", "6.3.1.4.7. neighborlist", "6.4.1.4.12. orb2fchk", "6.4.1.4.13. orb2mol", "6.4.1.4.10. partialcharges", "5. XTP ASE Interface", "6.2.1.4.4. qmmm", "7. Reference", "6.4.1.4.11. spectrum", "3. Charge and Energy Transfer Theory", "4. Charge and Energy Transport Model", "6.3.1.4.8. vaverage", "6. Workflow and Calculator Structure", "NAME", "1. 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27, 36, 37, 54, 55, 56, 64, 117, 126, 144, 147, 148, 154, 159, 160, 165, 167, 169, 172, 178, 180, 183, 189, 190, 191, 193, 194, 197], "clarifi": 1, "expect": [1, 156, 157, 179, 180], "take": [1, 2, 5, 14, 27, 32, 33, 36, 38, 54, 57, 156, 157, 162, 165, 167, 172, 178, 190, 194], "appropri": [1, 2, 3, 5, 36, 194], "fair": 1, "correct": [1, 2, 3, 5, 10, 22, 27, 38, 65, 91, 94, 99, 115, 116, 156, 157, 159, 167, 171, 172, 178, 190, 194], "action": [1, 36], "ani": [1, 2, 3, 4, 5, 6, 10, 25, 33, 36, 38, 147, 153, 156, 157, 160, 179, 180, 193], "instanc": [1, 2, 36, 147], "right": [1, 6, 10, 27, 33, 36, 37, 38, 52, 99, 125, 128, 147, 171, 193, 194], "remov": [1, 4, 6, 10, 27, 33, 36, 38, 42, 54, 99, 103, 104, 124, 147, 153, 156, 157, 165, 167, 171, 172, 178, 190, 194], "edit": [1, 37], "reject": [1, 2, 159], "commit": [1, 2], "wiki": [1, 160], "issu": [1, 2, 3, 36, 147, 154, 155, 156, 157], "align": [1, 147, 171, 193, 194], "ban": 1, "temporarili": 1, "perman": 1, "thei": [1, 5, 25, 36, 37, 38, 147, 153, 156, 157, 159, 161, 193, 194], "deem": 1, "threaten": 1, "offens": 1, "harm": 1, "appli": [1, 5, 10, 19, 27, 36, 38, 133, 165, 167, 172, 178, 190], "both": [1, 4, 5, 10, 19, 27, 33, 36, 38, 39, 55, 147, 155, 157, 161, 171, 194], "within": [1, 2, 4, 5, 7, 27, 33, 36, 38, 91, 153, 171, 172, 188, 189, 194], "space": [1, 2, 7, 10, 11, 21, 25, 27, 33, 35, 36, 37, 38, 54, 117, 147, 156, 157, 165, 167, 172, 178, 190, 193], "when": [1, 2, 3, 5, 6, 10, 26, 27, 33, 36, 38, 52, 143, 147], "individu": [1, 33, 156, 157, 172, 190, 194], "repres": [1, 10, 36, 38, 147], "offici": 1, "mail": 1, "post": [1, 5, 10, 27, 30, 33, 36, 38, 75, 76, 77, 78, 79, 91, 93, 94], "via": [1, 3, 5, 36, 154, 156, 157, 160, 161, 163, 165, 166, 167, 168, 169, 170, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 191, 192, 193, 194, 195, 201, 202, 203, 205, 206, 207, 208], "social": 1, "media": 1, "account": [1, 10, 36, 38, 194], "act": [1, 8, 11, 12, 13, 14, 15, 16, 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36, 37, 38, 52, 54, 64, 103, 104, 123, 125, 139, 141, 147, 154, 155, 156, 157, 160, 161, 167, 172, 178, 190, 193, 194], "good": [1, 2, 36, 37, 147, 193, 194], "faith": 1, "face": 1, "temporari": [1, 165, 167, 172, 178, 190], "repercuss": 1, "determin": [1, 2, 5, 27, 36, 38, 54, 147, 156, 157, 166, 185, 194], "": [1, 2, 3, 4, 5, 6, 7, 10, 27, 38, 54, 128, 147, 153, 154, 155, 156, 157, 159, 160, 162, 165, 167, 169, 172, 176, 178, 189, 190, 191, 193, 199, 200, 201, 202, 203, 205, 206], "leadership": 1, "adapt": 1, "coven": 1, "version": [1, 2, 5, 6, 23, 27, 32, 33, 36, 38, 67, 151, 152, 153, 154, 155, 156, 157, 162], "1": [1, 2, 3, 5, 7, 10, 11, 20, 22, 26, 27, 29, 31, 33, 35, 36, 37, 38, 115, 116, 121, 123, 126, 128, 129, 136, 147, 148, 151, 152, 154, 155, 156, 157, 159, 160, 164, 165, 167, 168, 171, 172, 178, 179, 180, 185, 188, 190, 191, 193, 194, 199, 200, 201, 202, 203, 205, 206, 207, 208], "4": [1, 2, 5, 6, 7, 27, 33, 36, 38, 125, 147, 154, 155, 156, 157, 159, 160, 161, 165, 167, 172, 178, 180, 184, 190, 193, 194], "avail": [1, 2, 3, 5, 6, 10, 19, 32, 36, 37, 38, 147, 154, 156, 157, 162, 202, 203, 205, 206, 207, 208], "http": [1, 2, 3, 5, 6, 7, 36, 154, 155, 156, 157, 160], "org": [1, 2, 6, 7, 36, 154, 155, 156, 157, 160], "page": [2, 6], "design": [2, 161, 194], "give": [2, 3, 5, 10, 27, 36, 38, 54, 160, 161, 172, 188, 193], "new": [2, 5, 6, 25, 26, 27, 29, 33, 34, 36, 38, 45, 51, 68, 71, 83, 121, 123, 126, 129, 145, 148, 156, 157, 159, 174, 191, 201, 209], "guidelin": [2, 4], "standard": [2, 3, 4, 6, 10, 33, 34, 36, 38, 154, 155, 156, 157, 194], "To": [2, 3, 4, 5, 6, 10, 33, 36, 37, 38, 147, 153, 154, 160, 161, 193, 194], "pleas": [2, 3, 5, 6, 27, 32, 34, 38, 128, 154, 155, 156, 157, 162], "repo": [2, 3, 153], "sure": [2, 5, 10, 32, 37, 38, 153, 162], "much": [2, 3, 4, 5, 36], "possibl": [2, 4, 6, 27, 33, 36, 37, 38, 52, 54, 99, 100, 123, 135, 147, 160, 179, 180, 194], "error": [2, 7, 10, 27, 33, 36, 38, 54, 83, 121, 123, 128, 129, 136, 153, 156, 157, 161, 163, 165, 166, 167, 168, 169, 170, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 192, 195], "messag": [2, 3, 21, 23, 25, 27, 38, 47, 49, 51, 52, 54, 58, 65, 67, 100, 123, 125, 127, 128, 129, 130, 132, 134, 135, 153, 154, 156, 157, 191, 197, 201, 204, 209], "oper": [2, 3, 27, 38, 123, 129, 147, 148, 155, 156, 157, 161, 165, 167, 171, 172, 178, 190, 193, 194], "system": [2, 3, 4, 5, 6, 7, 10, 17, 27, 29, 33, 34, 35, 36, 37, 38, 54, 147, 154, 156, 157, 162, 163, 165, 166, 167, 168, 170, 171, 173, 174, 175, 181, 183, 184, 186, 187, 188, 192, 193], "compil": [2, 3, 5, 151, 152, 154, 155, 156, 157], "wa": [2, 3, 4, 5, 10, 27, 33, 36, 38, 54, 156, 157], "depend": [2, 10, 27, 32, 33, 36, 38, 52, 99, 147, 162, 171, 193, 194], "were": [2, 4, 36, 194], "instal": [2, 6, 34, 38, 149, 153, 154, 155, 156, 157, 161, 162], "being": [2, 3, 6, 10, 36, 38, 193, 194], "run": [2, 3, 6, 9, 10, 18, 27, 30, 32, 33, 34, 38, 64, 118, 119, 147, 153, 155, 156, 157, 158, 159, 175, 178, 179, 189, 194, 202, 203, 205, 206, 207, 208], "can": [2, 3, 5, 6, 9, 10, 14, 19, 25, 27, 29, 33, 34, 35, 36, 37, 38, 57, 81, 83, 147, 148, 149, 153, 154, 155, 156, 157, 159, 160, 161, 163, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 201], "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, 162], "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, 175, 178, 190, 194, 202, 203], "cmake": [2, 153, 161], "target": [2, 3, 5, 7, 10, 27, 30, 36, 38, 73, 91, 109, 117, 145, 147, 159, 184], "your": [2, 5, 6, 32, 158, 162, 189], "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, 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190, 194, 199, 200], "protect": 2, "There": [2, 5, 27, 36, 38, 141, 153, 194], "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, 162, 165, 167, 168, 171, 172, 176, 178, 185, 188, 190, 194], "place": [2, 27, 32, 38, 57, 156, 157, 162, 171], "sourc": [2, 5, 10, 27, 32, 34, 38, 54, 67, 153, 161, 162], "inlin": [2, 157], "exce": 2, "singl": [2, 5, 27, 34, 36, 37, 38, 68, 76, 78, 79, 140, 147, 156, 157, 158, 161, 162, 167, 171, 172, 178, 190, 193, 194], "line": [2, 5, 6, 10, 27, 36, 37, 38, 54, 71, 155, 158, 163, 165, 166, 167, 168, 169, 170, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 192, 195, 202, 203, 205, 206, 207, 208], "lower": [2, 3, 5, 10, 36, 38, 147, 154, 192, 194], "_": [2, 36, 147, 171, 193, 194], "begin": [2, 5, 8, 10, 11, 14, 15, 19, 20, 22, 24, 26, 27, 28, 29, 31, 36, 38, 54, 147, 171, 193, 194, 199, 200], "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, 165, 167, 168, 169, 171, 172, 173, 176, 178, 179, 180, 184, 189, 190, 191, 192, 193, 194, 199, 200, 201, 202, 203, 205, 206], "must": [2, 5, 33, 35, 36, 37, 38, 147, 160, 189, 190, 191, 194, 201], "return": [2, 4, 27, 33, 38, 57, 157, 194], "constant": [2, 10, 27, 36, 37, 38, 99, 124, 125, 147, 156, 157, 167, 172, 178, 185, 190, 194], "refer": [2, 5, 10, 11, 14, 19, 27, 28, 31, 32, 33, 34, 35, 36, 37, 46, 70, 147, 150, 156, 157, 162, 171, 190, 193, 194], "keep": [2, 4, 34, 165, 167, 172, 178, 190], "const": 2, "int": [2, 4, 27, 38, 54, 99, 116, 154, 157, 165, 167, 168, 171, 172, 173, 174, 175, 178, 179, 180, 184, 189, 190, 192, 193, 194], "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, 167, 172, 178, 190, 194, 202, 203, 205, 206, 207, 208], "than": [2, 3, 5, 10, 27, 34, 36, 37, 38, 50, 155, 160, 167, 172, 178, 180, 190, 193, 194], "boolean": [2, 10, 38], "argument": [2, 5, 9, 27, 38, 47, 54, 55, 56, 57, 58, 68, 132, 163, 165, 166, 167, 168, 169, 170, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 190, 192, 195], "sparingli": 2, "sparringli": 2, "object": [2, 4, 7, 32, 34, 161, 162], "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, 194], "perform": [2, 5, 8, 10, 15, 25, 27, 34, 36, 38, 123, 129, 144, 147, 154, 156, 157, 159, 160, 161, 165, 167, 168, 172, 178, 179, 190, 194, 202, 203], "delet": [2, 3, 5, 36, 37, 153, 154, 156, 157], "later": [2, 5, 33, 35, 37, 38, 154, 194], "unique_ptr": 2, "call": [2, 3, 5, 6, 9, 10, 15, 23, 25, 27, 29, 36, 37, 38, 54, 115, 116, 153, 160, 161, 194], "yourself": 2, "multipl": [2, 5, 10, 27, 28, 33, 38, 54, 147, 154, 156, 157, 161, 165, 167, 172, 178, 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"update-ibi-single-sh"]], "update_iie.sh": [[27, "update-iie-sh"], [38, "update-iie-sh"]], "update_imc.sh": [[27, "update-imc-sh"], [38, "update-imc-sh"]], "update_imc_single.sh": [[27, "update-imc-single-sh"], [38, "update-imc-single-sh"]], "update_optimizer.sh": [[27, "update-optimizer-sh"], [38, "update-optimizer-sh"]], "update_optimizer_single.sh": [[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"], [162, "citations"]], "Development": [[32, "development"], [162, "development"]], "Copyright": [[32, "copyright"], [162, "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"], [198, "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"], [191, "reference"]], "Programs": [[38, "programs"], [151, "programs"], [191, "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": [[165, "coupling"]], "densityanalysis": [[166, "densityanalysis"]], "dftgwbse": [[167, "dftgwbse"]], "diabatization": [[168, "diabatization"]], "eanalyze": [[169, "eanalyze"]], "einternal": [[170, "einternal"]], "Electronic Structure Theories": [[171, "electronic-structure-theories"]], "Density-Functional Theory": [[171, "density-functional-theory"]], "Many-Body Green\u2019s Functions and the Bethe-Salpeter Equation": [[171, "many-body-green-s-functions-and-the-bethe-salpeter-equation"]], "eqm": [[172, "eqm"]], "excitoncoupling": [[173, "excitoncoupling"]], "gencube": [[174, "gencube"]], "gpu_benchmark": [[175, "gpu-benchmark"]], "ianalyze": [[176, "ianalyze"]], "iexcitoncl": [[177, "iexcitoncl"]], "iqm": [[178, "iqm"]], "kmclifetime": [[179, "kmclifetime"]], "kmcmultiple": [[180, "kmcmultiple"]], "log2mps": [[181, "log2mps"]], "mapchecker": [[182, "mapchecker"]], "mol2orb": [[183, "mol2orb"]], "molpol": [[184, "molpol"]], "neighborlist": [[185, "neighborlist"]], "orb2fchk": [[186, "orb2fchk"]], "orb2mol": [[187, "orb2mol"]], "partialcharges": [[188, "partialcharges"]], "XTP ASE Interface": [[189, "xtp-ase-interface"]], "Environment variables": [[189, "environment-variables"]], "Option parser": [[189, "option-parser"]], "XTP calculator": [[189, "xtp-calculator"]], "Single Point Caclulation": [[189, "single-point-caclulation"]], "Geometry Optimization": [[189, "geometry-optimization"]], "qmmm": [[190, "qmmm"]], "xtp_basisset": [[191, "xtp-basisset"]], "xtp_update_mapfile": [[191, "xtp-update-mapfile"]], "xtp_modify_jobfile": [[191, "xtp-modify-jobfile"]], "xtp_qmmm2qm": [[191, "xtp-qmmm2qm"]], "spectrum": [[192, "spectrum"]], "Charge and Energy Transfer Theory": [[193, "charge-and-energy-transfer-theory"]], "Adiabatic vs Diabatic States": [[193, "adiabatic-vs-diabatic-states"]], "Electron Transfer Rates in the Marcus Picture": [[193, "electron-transfer-rates-in-the-marcus-picture"]], "Monomer States as Approximations to Diabatic States": [[193, "monomer-states-as-approximations-to-diabatic-states"]], "Charge and Energy Transport Model": [[194, "charge-and-energy-transport-model"]], "Partitioning of the system": [[194, "partitioning-of-the-system"]], "Site Energies": [[194, "site-energies"]], "Reorganization energies": [[194, "reorganization-energies"]], "Directed Graphs": [[194, "directed-graphs"]], "vaverage": [[195, "vaverage"]], "Workflow and Calculator Structure": [[196, "workflow-and-calculator-structure"]], "xtp_map": [[200, "xtp-map"]], "help": [[200, "help"], [203, "help"], [206, "help"], [208, "help"]], "xtp_parallel": [[203, "xtp-parallel"]], "xtp_run": [[206, "xtp-run"]], "xtp_tools": [[208, "xtp-tools"]]}, "indexentries": {"votcashare": [[189, "index-0"]], "environment variable": [[189, "index-0"]]}}) \ No newline at end of file diff --git a/tools/reference.html b/tools/reference.html index e349329ec..15bc62030 100644 --- a/tools/reference.html +++ b/tools/reference.html @@ -125,7 +125,7 @@

SYNOPSIS

DESCRIPTION¶

votca_property -votca_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)

+votca_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)

Helper for parsing XML files

diff --git a/tools/votca_property.html b/tools/votca_property.html index f83522d0f..341ebe120 100644 --- a/tools/votca_property.html +++ b/tools/votca_property.html @@ -107,7 +107,7 @@

SYNOPSIS

DESCRIPTION¶

votca_property -votca_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)

+votca_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)

Helper for parsing XML files

diff --git a/xtp-tutorials/DFTGWBSE_ENERGY.html b/xtp-tutorials/DFTGWBSE_ENERGY.html index bdf0cad48..5fccb99ea 100644 --- a/xtp-tutorials/DFTGWBSE_ENERGY.html +++ b/xtp-tutorials/DFTGWBSE_ENERGY.html @@ -155,7 +155,7 @@

Interacting with the XTP command line interface 
 
-... ... 2024-8-28 20:18:12 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08
-... ... 2024-8-28 20:18:12 Calculating ESP at CHELPG grid points
+... ... 2024-8-30 5:13:23 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08
+... ... 2024-8-30 5:13:23 Calculating ESP at CHELPG grid points
-
+
 
-... ... 2024-8-28 20:18:15 Netcharge constrained to 0
-... ...  Sum of fitted charges: 2.41786e-14
+... ... 2024-8-30 5:13:25 Netcharge constrained to 0
+... ...  Sum of fitted charges: 2.4189e-14
 ... ...  RMSE of fit:  0.00221585
 ... ...  RRMSE of fit: 0.107179
 ... ... El Dipole from fitted charges [e*bohr]:
                  dx = +0.7278 dy = -0.4713 dz = +0.4706 |d|^2 = +0.9733
 ... ... El Dipole from exact qm density [e*bohr]:
                  dx = +0.7620 dy = -0.4941 dz = +0.4932 |d|^2 = +1.0681
+
+
+
+
+
+
+
+
 ... ... Written charges to methane.mps
@@ -368,7 +376,7 @@

Spectrum Calculation(Optional) Plot the spectrum
 <>:5: SyntaxWarning: invalid escape sequence '\s'
 <>:5: SyntaxWarning: invalid escape sequence '\s'
-/tmp/ipykernel_11585/3151737206.py:5: SyntaxWarning: invalid escape sequence '\s'
+/tmp/ipykernel_11586/3151737206.py:5: SyntaxWarning: invalid escape sequence '\s'
   df = pd.read_table("methane_spectrum.dat", comment="#", sep='\s+',names=columns)

diff --git a/xtp-tutorials/DFTGWBSE_ENERGY.ipynb b/xtp-tutorials/DFTGWBSE_ENERGY.ipynb index 71875091c..c428efdb5 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": "2024-08-28T20:18:02.615783Z", - "iopub.status.busy": "2024-08-28T20:18:02.615574Z", - "iopub.status.idle": "2024-08-28T20:18:02.745601Z", - "shell.execute_reply": "2024-08-28T20:18:02.745056Z" + "iopub.execute_input": "2024-08-30T05:13:13.015593Z", + "iopub.status.busy": "2024-08-30T05:13:13.015215Z", + "iopub.status.idle": "2024-08-30T05:13:13.145407Z", + "shell.execute_reply": "2024-08-30T05:13:13.144841Z" } }, "outputs": [ @@ -61,7 +61,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Runs excitation/charge transport tools\r\n", "\r\n", @@ -111,10 +111,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:02.748683Z", - "iopub.status.busy": "2024-08-28T20:18:02.748291Z", - "iopub.status.idle": "2024-08-28T20:18:07.845471Z", - "shell.execute_reply": "2024-08-28T20:18:07.844880Z" + "iopub.execute_input": "2024-08-30T05:13:13.149027Z", + "iopub.status.busy": "2024-08-30T05:13:13.148366Z", + "iopub.status.idle": "2024-08-30T05:13:18.222663Z", + "shell.execute_reply": "2024-08-30T05:13:18.221921Z" } }, "outputs": [], @@ -142,10 +142,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:07.848639Z", - "iopub.status.busy": "2024-08-28T20:18:07.848431Z", - "iopub.status.idle": "2024-08-28T20:18:08.081845Z", - "shell.execute_reply": "2024-08-28T20:18:08.081302Z" + "iopub.execute_input": "2024-08-30T05:13:18.226516Z", + "iopub.status.busy": "2024-08-30T05:13:18.226293Z", + "iopub.status.idle": "2024-08-30T05:13:18.462425Z", + "shell.execute_reply": "2024-08-30T05:13:18.461841Z" } }, "outputs": [ @@ -175,10 +175,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:08.084892Z", - "iopub.status.busy": "2024-08-28T20:18:08.084413Z", - "iopub.status.idle": "2024-08-28T20:18:08.194877Z", - "shell.execute_reply": "2024-08-28T20:18:08.194372Z" + "iopub.execute_input": "2024-08-30T05:13:18.465724Z", + "iopub.status.busy": "2024-08-30T05:13:18.465500Z", + "iopub.status.idle": "2024-08-30T05:13:18.576959Z", + "shell.execute_reply": "2024-08-30T05:13:18.576376Z" } }, "outputs": [ @@ -222,10 +222,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:08.197917Z", - "iopub.status.busy": "2024-08-28T20:18:08.197426Z", - "iopub.status.idle": "2024-08-28T20:18:08.307384Z", - "shell.execute_reply": "2024-08-28T20:18:08.306822Z" + "iopub.execute_input": "2024-08-30T05:13:18.579955Z", + "iopub.status.busy": "2024-08-30T05:13:18.579765Z", + "iopub.status.idle": "2024-08-30T05:13:18.690643Z", + "shell.execute_reply": "2024-08-30T05:13:18.690034Z" } }, "outputs": [ @@ -254,10 +254,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:08.310010Z", - "iopub.status.busy": "2024-08-28T20:18:08.309633Z", - "iopub.status.idle": "2024-08-28T20:18:12.693449Z", - "shell.execute_reply": "2024-08-28T20:18:12.692851Z" + "iopub.execute_input": "2024-08-30T05:13:18.693229Z", + "iopub.status.busy": "2024-08-30T05:13:18.693038Z", + "iopub.status.idle": "2024-08-30T05:13:23.107087Z", + "shell.execute_reply": "2024-08-30T05:13:23.106485Z" } }, "outputs": [], @@ -285,10 +285,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:12.696630Z", - "iopub.status.busy": "2024-08-28T20:18:12.696424Z", - "iopub.status.idle": "2024-08-28T20:18:15.367600Z", - "shell.execute_reply": "2024-08-28T20:18:15.366964Z" + "iopub.execute_input": "2024-08-30T05:13:23.110305Z", + "iopub.status.busy": "2024-08-30T05:13:23.109974Z", + "iopub.status.idle": "2024-08-30T05:13:25.799097Z", + "shell.execute_reply": "2024-08-30T05:13:25.798417Z" } }, "outputs": [ @@ -303,7 +303,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing tool\r\n", "... partialcharges Evaluating tool\r\n", @@ -317,8 +317,8 @@ "output_type": "stream", "text": [ "\r\n", - "... ... 2024-8-28 20:18:12 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n", - "... ... 2024-8-28 20:18:12 Calculating ESP at CHELPG grid points" + "... ... 2024-8-30 5:13:23 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n", + "... ... 2024-8-30 5:13:23 Calculating ESP at CHELPG grid points" ] }, { @@ -326,14 +326,21 @@ "output_type": "stream", "text": [ "\r\n", - "... ... 2024-8-28 20:18:15 Netcharge constrained to 0\r\n", - "... ... Sum of fitted charges: 2.41786e-14\r\n", + "... ... 2024-8-30 5:13:25 Netcharge constrained to 0\r\n", + "... ... Sum of fitted charges: 2.4189e-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", "\t\t dx = +0.7278 dy = -0.4713 dz = +0.4706 |d|^2 = +0.9733\r\n", "... ... El Dipole from exact qm density [e*bohr]:\r\n", - "\t\t dx = +0.7620 dy = -0.4941 dz = +0.4932 |d|^2 = +1.0681\r\n", + "\t\t dx = +0.7620 dy = -0.4941 dz = +0.4932 |d|^2 = +1.0681" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\r\n", "... ... Written charges to methane.mps" ] } @@ -355,10 +362,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:15.370943Z", - "iopub.status.busy": "2024-08-28T20:18:15.370421Z", - "iopub.status.idle": "2024-08-28T20:18:15.505112Z", - "shell.execute_reply": "2024-08-28T20:18:15.504602Z" + "iopub.execute_input": "2024-08-30T05:13:25.802279Z", + "iopub.status.busy": "2024-08-30T05:13:25.802049Z", + "iopub.status.idle": "2024-08-30T05:13:25.937207Z", + "shell.execute_reply": "2024-08-30T05:13:25.936610Z" } }, "outputs": [ @@ -373,7 +380,7 @@ "please read and cite: https://doi.org/10.21105/joss.06864\r\n", "and submit bugs to https://github.com/votca/votca/issues\r\n", "\r\n", - "xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n", + "xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n", "\r\n", "Initializing tool\r\n", "... spectrum Evaluating tool\r\n", @@ -415,10 +422,10 @@ "execution_count": 9, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:15.508058Z", - "iopub.status.busy": "2024-08-28T20:18:15.507852Z", - "iopub.status.idle": "2024-08-28T20:18:17.302357Z", - "shell.execute_reply": "2024-08-28T20:18:17.301756Z" + "iopub.execute_input": "2024-08-30T05:13:25.940476Z", + "iopub.status.busy": "2024-08-30T05:13:25.940256Z", + "iopub.status.idle": "2024-08-30T05:13:27.715667Z", + "shell.execute_reply": "2024-08-30T05:13:27.715089Z" } }, "outputs": [ @@ -470,10 +477,10 @@ "execution_count": 10, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:18:17.305724Z", - "iopub.status.busy": "2024-08-28T20:18:17.305334Z", - "iopub.status.idle": "2024-08-28T20:18:18.347047Z", - "shell.execute_reply": "2024-08-28T20:18:18.346320Z" + "iopub.execute_input": "2024-08-30T05:13:27.719608Z", + "iopub.status.busy": "2024-08-30T05:13:27.719245Z", + "iopub.status.idle": "2024-08-30T05:13:28.777633Z", + "shell.execute_reply": "2024-08-30T05:13:28.777022Z" } }, "outputs": [ @@ -483,7 +490,7 @@ "text": [ "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n", "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n", - "/tmp/ipykernel_11585/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n", + "/tmp/ipykernel_11586/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n", " df = pd.read_table(\"methane_spectrum.dat\", comment=\"#\", sep='\\s+',names=columns)\n" ] }, diff --git a/xtp-tutorials/LAMMPS_KMC.html b/xtp-tutorials/LAMMPS_KMC.html index 358fee1c3..08ac39f2a 100644 --- a/xtp-tutorials/LAMMPS_KMC.html +++ b/xtp-tutorials/LAMMPS_KMC.html @@ -124,8 +124,6 @@

Setting the environment 
 Requirement already satisfied: seaborn in /usr/lib/python3.12/site-packages (0.13.2)
-Requirement already satisfied: numpy!=1.24.0,>=1.20 in /usr/lib64/python3.12/site-packages (from seaborn) (1.26.4)
-Requirement already satisfied: pandas>=1.2 in /usr/lib64/python3.12/site-packages (from seaborn) (2.2.1)
@@ -133,6 +131,8 @@

Setting the environment 
+Requirement already satisfied: numpy!=1.24.0,>=1.20 in /usr/lib64/python3.12/site-packages (from seaborn) (1.26.4)
+Requirement already satisfied: pandas>=1.2 in /usr/lib64/python3.12/site-packages (from seaborn) (2.2.1)
 Requirement already satisfied: matplotlib!=3.6.1,>=3.4 in /usr/lib64/python3.12/site-packages (from seaborn) (3.8.4)
 Requirement already satisfied: contourpy>=1.0.1 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (1.2.0)
 Requirement already satisfied: cycler>=0.10 in /usr/lib/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (0.11.0)
@@ -194,7 +194,7 @@ 
Site energies and pair energy differences
 
 ... ... excited state h
-... ... excited state s

@@ -234,6 +233,7 @@

Site energies and pair energy differences 
 
+... ... excited state s
 ... ... excited state t

@@ -293,7 +293,7 @@

Plotting the energies
 <>:5: SyntaxWarning: invalid escape sequence '\s'
 <>:5: SyntaxWarning: invalid escape sequence '\s'
-/tmp/ipykernel_11626/2362228021.py:5: SyntaxWarning: invalid escape sequence '\s'
+/tmp/ipykernel_11627/2362228021.py:5: SyntaxWarning: invalid escape sequence '\s'
   df = pd.read_table("eanalyze.pairhist_e.out", comment="#", sep='\s+',names=columns, skiprows=2)
@@ -349,7 +349,7 @@

Couplings histrogramPlotting the coupling histogram
 <>:2: SyntaxWarning: invalid escape sequence '\s'
 <>:2: SyntaxWarning: invalid escape sequence '\s'
-/tmp/ipykernel_11626/886975016.py:2: SyntaxWarning: invalid escape sequence '\s'
+/tmp/ipykernel_11627/886975016.py:2: SyntaxWarning: invalid escape sequence '\s'
   df = pd.read_table("ianalyze.ihist_h.out", comment="#", sep='\s+',names=columns, skiprows=2)
 /usr/lib/python3.12/site-packages/seaborn/axisgrid.py:854: FutureWarning:
 
@@ -443,7 +443,7 @@ 
KMC simulations of multiple holes or electrons in periodic boundary conditio
 please read and cite: https://doi.org/10.21105/joss.06864
 and submit bugs to https://github.com/votca/votca/issues
 
-xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)
+xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)
 
 Initializing calculator
 ... kmcmultiple
@@ -459,8 +459,6 @@ 
KMC simulations of multiple holes or electrons in periodic boundary conditio
 

 
 ....
-... kmcmultiple
- Using 1 threads
 

 
 

@@ -468,7 +466,8 @@ 
KMC simulations of multiple holes or electrons in periodic boundary conditio
 

 

 
-
+... kmcmultiple
+ Using 1 threads
  ...
 -----------------------------------
       KMC FOR MULTIPLE CHARGES
diff --git a/xtp-tutorials/LAMMPS_KMC.ipynb b/xtp-tutorials/LAMMPS_KMC.ipynb
index 3f8e875cb..3482f83b2 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": "2024-08-28T20:18:20.768352Z",
-     "iopub.status.busy": "2024-08-28T20:18:20.768168Z",
-     "iopub.status.idle": "2024-08-28T20:18:22.441303Z",
-     "shell.execute_reply": "2024-08-28T20:18:22.440687Z"
+     "iopub.execute_input": "2024-08-30T05:13:31.355503Z",
+     "iopub.status.busy": "2024-08-30T05:13:31.354974Z",
+     "iopub.status.idle": "2024-08-30T05:13:33.040792Z",
+     "shell.execute_reply": "2024-08-30T05:13:33.040169Z"
     }
    },
    "outputs": [
@@ -46,15 +46,15 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "Requirement already satisfied: seaborn in /usr/lib/python3.12/site-packages (0.13.2)\r\n",
-      "Requirement already satisfied: numpy!=1.24.0,>=1.20 in /usr/lib64/python3.12/site-packages (from seaborn) (1.26.4)\r\n",
-      "Requirement already satisfied: pandas>=1.2 in /usr/lib64/python3.12/site-packages (from seaborn) (2.2.1)\r\n"
+      "Requirement already satisfied: seaborn in /usr/lib/python3.12/site-packages (0.13.2)\r\n"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
+      "Requirement already satisfied: numpy!=1.24.0,>=1.20 in /usr/lib64/python3.12/site-packages (from seaborn) (1.26.4)\r\n",
+      "Requirement already satisfied: pandas>=1.2 in /usr/lib64/python3.12/site-packages (from seaborn) (2.2.1)\r\n",
       "Requirement already satisfied: matplotlib!=3.6.1,>=3.4 in /usr/lib64/python3.12/site-packages (from seaborn) (3.8.4)\r\n",
       "Requirement already satisfied: contourpy>=1.0.1 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (1.2.0)\r\n",
       "Requirement already satisfied: cycler>=0.10 in /usr/lib/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (0.11.0)\r\n",
@@ -108,10 +108,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:18:22.444829Z",
-     "iopub.status.busy": "2024-08-28T20:18:22.444464Z",
-     "iopub.status.idle": "2024-08-28T20:18:23.478924Z",
-     "shell.execute_reply": "2024-08-28T20:18:23.478396Z"
+     "iopub.execute_input": "2024-08-30T05:13:33.044166Z",
+     "iopub.status.busy": "2024-08-30T05:13:33.043829Z",
+     "iopub.status.idle": "2024-08-30T05:13:34.092783Z",
+     "shell.execute_reply": "2024-08-30T05:13:34.092139Z"
     }
    },
    "outputs": [
@@ -126,7 +126,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eanalyze\r\n",
@@ -154,8 +154,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "... ... excited state h\r\n",
-      "... ... excited state s"
+      "... ... excited state h"
      ]
     },
     {
@@ -163,6 +162,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
+      "... ... excited state s\r\n",
       "... ... excited state t"
      ]
     },
@@ -191,10 +191,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:18:23.481676Z",
-     "iopub.status.busy": "2024-08-28T20:18:23.481485Z",
-     "iopub.status.idle": "2024-08-28T20:18:23.592832Z",
-     "shell.execute_reply": "2024-08-28T20:18:23.592202Z"
+     "iopub.execute_input": "2024-08-30T05:13:34.095919Z",
+     "iopub.status.busy": "2024-08-30T05:13:34.095546Z",
+     "iopub.status.idle": "2024-08-30T05:13:34.207486Z",
+     "shell.execute_reply": "2024-08-30T05:13:34.206790Z"
     }
    },
    "outputs": [
@@ -228,10 +228,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:18:23.595932Z",
-     "iopub.status.busy": "2024-08-28T20:18:23.595544Z",
-     "iopub.status.idle": "2024-08-28T20:18:24.641180Z",
-     "shell.execute_reply": "2024-08-28T20:18:24.640546Z"
+     "iopub.execute_input": "2024-08-30T05:13:34.210630Z",
+     "iopub.status.busy": "2024-08-30T05:13:34.210424Z",
+     "iopub.status.idle": "2024-08-30T05:13:35.299619Z",
+     "shell.execute_reply": "2024-08-30T05:13:35.298744Z"
     }
    },
    "outputs": [
@@ -241,7 +241,7 @@
      "text": [
       "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
       "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
-      "/tmp/ipykernel_11626/2362228021.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
+      "/tmp/ipykernel_11627/2362228021.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
       "  df = pd.read_table(\"eanalyze.pairhist_e.out\", comment=\"#\", sep='\\s+',names=columns, skiprows=2)\n"
      ]
     },
@@ -300,10 +300,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:18:24.644033Z",
-     "iopub.status.busy": "2024-08-28T20:18:24.643665Z",
-     "iopub.status.idle": "2024-08-28T20:18:25.550687Z",
-     "shell.execute_reply": "2024-08-28T20:18:25.550006Z"
+     "iopub.execute_input": "2024-08-30T05:13:35.302611Z",
+     "iopub.status.busy": "2024-08-30T05:13:35.302173Z",
+     "iopub.status.idle": "2024-08-30T05:13:36.225816Z",
+     "shell.execute_reply": "2024-08-30T05:13:36.225200Z"
     }
    },
    "outputs": [
@@ -318,7 +318,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... ianalyze\r\n",
@@ -358,10 +358,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:18:25.553630Z",
-     "iopub.status.busy": "2024-08-28T20:18:25.553413Z",
-     "iopub.status.idle": "2024-08-28T20:18:25.726365Z",
-     "shell.execute_reply": "2024-08-28T20:18:25.725790Z"
+     "iopub.execute_input": "2024-08-30T05:13:36.229321Z",
+     "iopub.status.busy": "2024-08-30T05:13:36.228894Z",
+     "iopub.status.idle": "2024-08-30T05:13:36.403578Z",
+     "shell.execute_reply": "2024-08-30T05:13:36.402833Z"
     }
    },
    "outputs": [
@@ -371,7 +371,7 @@
      "text": [
       "<>:2: SyntaxWarning: invalid escape sequence '\\s'\n",
       "<>:2: SyntaxWarning: invalid escape sequence '\\s'\n",
-      "/tmp/ipykernel_11626/886975016.py:2: SyntaxWarning: invalid escape sequence '\\s'\n",
+      "/tmp/ipykernel_11627/886975016.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",
@@ -421,10 +421,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:18:25.728849Z",
-     "iopub.status.busy": "2024-08-28T20:18:25.728650Z",
-     "iopub.status.idle": "2024-08-28T20:18:26.611320Z",
-     "shell.execute_reply": "2024-08-28T20:18:26.610773Z"
+     "iopub.execute_input": "2024-08-30T05:13:36.406439Z",
+     "iopub.status.busy": "2024-08-30T05:13:36.406053Z",
+     "iopub.status.idle": "2024-08-30T05:13:37.311136Z",
+     "shell.execute_reply": "2024-08-30T05:13:37.310518Z"
     }
    },
    "outputs": [
@@ -439,7 +439,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... kmcmultiple\r\n",
@@ -453,16 +453,15 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      ".... \r\n",
-      "... kmcmultiple\r\n",
-      " Using 1 threads"
+      ".... \r\n"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "\r\n",
+      "... kmcmultiple\r\n",
+      " Using 1 threads\r\n",
       " ... \r\n",
       "-----------------------------------\r\n",
       "      KMC FOR MULTIPLE CHARGES\r\n",
diff --git a/xtp-tutorials/QMMM_GROMACS.html b/xtp-tutorials/QMMM_GROMACS.html
index 7cea82e72..295d8a451 100644
--- a/xtp-tutorials/QMMM_GROMACS.html
+++ b/xtp-tutorials/QMMM_GROMACS.html
@@ -135,7 +135,7 @@ 
Interacting with the XTP command line interface
 
 ....
-

-

-

-

-

-

-
 ... mapchecker
  Using 1 threads
 Writing segments to md_segments_step_0.pdb
@@ -330,7 +323,7 @@ 
Neighborlist Calculation|----|—-|----|—-|----|—-|----|—-|----|—-|
-******************************************
+********************
 </pre>

 

 
 
{ldots} {ldots} Evaluating

 
0%   10   20   30   40   50   60   70   80   90   100%
 |----|—-|----|—-|----|—-|----|—-|----|—-|
-******************************************
+********************
 end{sphinxVerbatim}

 

 

 
… … Evaluating
0%   10   20   30   40   50   60   70   80   90   100%
 |----|—-|----|—-|----|—-|----|—-|----|—-|
-******************************************

+********************

 

 
 

@@ -381,7 +374,7 @@ 
Neighborlist Calculation
 
-*****
+***************************
 
  ... ... Created 21093 direct pairs.
  ... ... Determining classical pairs
@@ -421,7 +414,7 @@ 
Read reorganization energies
 
 ....
+

+

+

+

+

+

+
 ... qmmm
 MST ERR Job file = 'qmmm_mm_jobs.xml', cache size =  8
 MST ERR Initialize jobs from qmmm_mm_jobs.xml
@@ -611,7 +611,6 @@ 
Compute site energy
 
 MST ERR Registered 4000 jobs.
-T00 ERR ... Requesting next job
 

 

 

@@ -620,7 +619,7 @@ 
Compute site energy
 
 
-T00 ERR ... Assign jobs from stack
+T00 ERR ... Requesting next job
 

 
 

@@ -629,7 +628,7 @@ 
Compute site energy
 
 
-T00 ERR ... Next job: ID = 0=> [ 0%]
+T00 ERR ... Assign jobs from stack
 

 
 

@@ -638,21 +637,22 @@ 
Compute site energy
 
 
+T00 ERR ... Next job: ID = 0=> [ 0%]
 T00 ERR ...  Regions created
 T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= -9.29812e-16
 T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.4086e-14
-T00 ERR ... 2024-8-28 20:18:37 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb
-T00 ERR ... 2024-8-28 20:18:37 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
-T00 ERR ... 2024-8-28 20:18:37 --Inter Region SCF Iteration 1 of 1
-T00 ERR ... 2024-8-28 20:18:37 Evaluating polarregion 0
-T00 ERR ... 2024-8-28 20:18:37 Evaluating interaction between polarregion 0 and staticregion 1
-T00 ERR ... 2024-8-28 20:18:37 Starting Solving for classical polarization with 255 degrees of freedom.
-T00 ERR ... 2024-8-28 20:18:37 CG: #iterations: 6, estimated error: 1.68317e-05
+T00 ERR ... 2024-8-30 5:13:47 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb
+T00 ERR ... 2024-8-30 5:13:47 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
+T00 ERR ... 2024-8-30 5:13:47 --Inter Region SCF Iteration 1 of 1
+T00 ERR ... 2024-8-30 5:13:47 Evaluating polarregion 0
+T00 ERR ... 2024-8-30 5:13:47 Evaluating interaction between polarregion 0 and staticregion 1
+T00 ERR ... 2024-8-30 5:13:47 Starting Solving for classical polarization with 255 degrees of freedom.
+T00 ERR ... 2024-8-30 5:13:47 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 ... 2024-8-28 20:18:37 Evaluating staticregion 1
-T00 ERR ... 2024-8-28 20:18:37 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2024-8-30 5:13:47 Evaluating staticregion 1
+T00 ERR ... 2024-8-30 5:13:47 Writing checkpoint to checkpoint_iter_1.hdf5
 

 
 

@@ -668,12 +668,18 @@ 
Compute site energy
@@ -682,12 +688,10 @@ 
Compute site energy
 
 
-T00 ERR ... 2024-8-28 20:18:37 CG: #iterations: 25, estimated error: 3.558546222e-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 ... 2024-8-28 20:18:37 Evaluating staticregion 1
-T00 ERR ... 2024-8-28 20:18:37 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... Reporting job results
+
+T00 ERR ... Requesting next job
+T00 ERR ... Next job: ID = 2
 

 
 

@@ -696,25 +700,21 @@ 
Compute site energy
 
 
-T00 ERR ... Reporting job results
-
-T00 ERR ... Requesting next job
-T00 ERR ... Next job: ID = 2
 T00 ERR ...  Regions created
 T00 ERR ... Id: 0 type: polarregion size: 17 charge[e]= 1
 T00 ERR ... Id: 1 type: staticregion size: 254 charge[e]= -1.408595462e-14
-T00 ERR ... 2024-8-28 20:18:37 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb
-T00 ERR ... 2024-8-28 20:18:37 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
-T00 ERR ... 2024-8-28 20:18:37 --Inter Region SCF Iteration 1 of 1
-T00 ERR ... 2024-8-28 20:18:37 Evaluating polarregion 0
-T00 ERR ... 2024-8-28 20:18:37 Evaluating interaction between polarregion 0 and staticregion 1
-T00 ERR ... 2024-8-28 20:18:37 Starting Solving for classical polarization with 255 degrees of freedom.
-T00 ERR ... 2024-8-28 20:18:37 CG: #iterations: 6, estimated error: 1.527283514e-05
+T00 ERR ... 2024-8-30 5:13:47 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb
+T00 ERR ... 2024-8-30 5:13:47 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
+T00 ERR ... 2024-8-30 5:13:47 --Inter Region SCF Iteration 1 of 1
+T00 ERR ... 2024-8-30 5:13:47 Evaluating polarregion 0
+T00 ERR ... 2024-8-30 5:13:47 Evaluating interaction between polarregion 0 and staticregion 1
+T00 ERR ... 2024-8-30 5:13:47 Starting Solving for classical polarization with 255 degrees of freedom.
+T00 ERR ... 2024-8-30 5:13:47 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 ... 2024-8-28 20:18:37 Evaluating staticregion 1
-T00 ERR ... 2024-8-28 20:18:37 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2024-8-30 5:13:47 Evaluating staticregion 1
+T00 ERR ... 2024-8-30 5:13:47 Writing checkpoint to checkpoint_iter_1.hdf5
 

 
 

@@ -730,7 +730,11 @@ 
Compute site energy
@@ -739,17 +743,13 @@ 
Compute site energy
 
 
-T00 ERR ... 2024-8-28 20:18:37 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
-T00 ERR ... 2024-8-28 20:18:37 --Inter Region SCF Iteration 1 of 1
-T00 ERR ... 2024-8-28 20:18:37 Evaluating polarregion 0
-T00 ERR ... 2024-8-28 20:18:37 Evaluating interaction between polarregion 0 and staticregion 1
-T00 ERR ... 2024-8-28 20:18:37 Starting Solving for classical polarization with 255 degrees of freedom.
-T00 ERR ... 2024-8-28 20:18:37 CG: #iterations: 6, estimated error: 2.170495882e-05
+T00 ERR ... 2024-8-30 5:13:47 Starting Solving for classical polarization with 255 degrees of freedom.
+T00 ERR ... 2024-8-30 5:13:47 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 ... 2024-8-28 20:18:37 Evaluating staticregion 1
-T00 ERR ... 2024-8-28 20:18:37 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2024-8-30 5:13:47 Evaluating staticregion 1
+T00 ERR ... 2024-8-30 5:13:47 Writing checkpoint to checkpoint_iter_1.hdf5
 

 
 

@@ -812,7 +812,7 @@ 
Compute site energy
 
 ....
+

+
+

+

+

+

+
 ... qmmm
 

 

@@ -882,7 +889,7 @@ 
Site energy and pair energy analysis
@@ -920,7 +926,7 @@ 
Site energy and pair energy analysis
 
 
-... ... excited state s
+... ... excited state h
 

 
 

@@ -929,7 +935,7 @@ 
Site energy and pair energy analysis
 
 
-... ... excited state t
+... ... excited state s
 

 
 

@@ -938,6 +944,7 @@ 
Site energy and pair energy analysis
 
 
+... ... excited state t
 Changes have not been written to state file.
 

 
@@ -1026,7 +1033,7 @@ 
QM energy calculationQM energy calculation
 
 ....
-... eqm
-... ... Writing job file: eqm.jobs
 

 
 

@@ -1055,7 +1060,8 @@ 
QM energy calculation
 

 
- with 1000 jobs
+... eqm
+... ... Writing job file: eqm.jobs with 1000 jobs
 Changes have not been written to state file.
 

 

@@ -1080,7 +1086,7 @@ 
QM energy calculationQM energy calculation
 
 ....
-... eqm
-MST ERR Job file = 'eqm.jobs', cache size =  1
-MST ERR Initialize jobs from eqm.jobs
 

 
 

@@ -1110,7 +1113,9 @@ 
QM energy calculation
 

 
-
+... eqm
+MST ERR Job file = 'eqm.jobs', cache size =  1
+MST ERR Initialize jobs from eqm.jobs
 MST ERR Registered 1000 jobs.
 T00 ERR ... Requesting next job
 

@@ -1123,7 +1128,7 @@ 
QM energy calculation

 
@@ -1152,8 +1157,8 @@ 
QM energy calculation
 
 
-T00 ERR ... 2024-8-28 20:18:44 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08
-T00 ERR ... 2024-8-28 20:18:44 Calculating ESP at CHELPG grid points
+T00 ERR ... 2024-8-30 5:13:55 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08
+T00 ERR ... 2024-8-30 5:13:55 Calculating ESP at CHELPG grid points
 

 
 

@@ -1162,8 +1167,8 @@ 
QM energy calculation
 
 
-T00 ERR ... 2024-8-28 20:18:45 Netcharge constrained to -0
-T00 ERR ...  Sum of fitted charges: -8.32667e-17
+T00 ERR ... 2024-8-30 5:13:56 Netcharge constrained to -0
+T00 ERR ...  Sum of fitted charges: -5.55112e-17
 T00 ERR ...  RMSE of fit:  0.00116442
 T00 ERR ...  RRMSE of fit: 0.0678743
 T00 ERR ... El Dipole from fitted charges [e*bohr]:
@@ -1171,7 +1176,7 @@ 
QM energy calculationQM energy calculation

 
@@ -1215,8 +1220,8 @@ 
QM energy calculation
 
 
-T00 ERR ... 2024-8-28 20:18:47 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08
-T00 ERR ... 2024-8-28 20:18:47 Calculating ESP at CHELPG grid points
+T00 ERR ... 2024-8-30 5:13:58 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08
+T00 ERR ... 2024-8-30 5:13:58 Calculating ESP at CHELPG grid points
 

 
 

@@ -1225,8 +1230,8 @@ 
QM energy calculation
 
 
-T00 ERR ... 2024-8-28 20:18:48 Netcharge constrained to -0
-T00 ERR ...  Sum of fitted charges: -1.66533e-16
+T00 ERR ... 2024-8-30 5:13:59 Netcharge constrained to -0
+T00 ERR ...  Sum of fitted charges: -2.22045e-16
 T00 ERR ...  RMSE of fit:  0.00114403
 T00 ERR ...  RRMSE of fit: 0.0642009
 T00 ERR ... El Dipole from fitted charges [e*bohr]:
@@ -1234,11 +1239,12 @@ 
QM energy calculation

 
 

@@ -1247,7 +1253,6 @@ 
QM energy calculation
 
 
-T00 ERR ... Assign jobs from stack
 T00 ERR ... Sync did not yield any new jobs.
 T00 ERR ... Next job: ID = - (none available)
 MST ERR Assign jobs from stack
@@ -1330,7 +1335,7 @@ 
QM calculation for pairs
 
 T00 ERR ... Next job: ID = 0=> [ 0%]
-T00 ERR ... 2024-8-28 20:18:51 Evaluating pair 0 [0:1] out of 21093
+T00 ERR ... 2024-8-30 5:14:2 Evaluating pair 0 [0:1] out of 21093
 T00 ERR ... Running DFT
 

 
@@ -1460,6 +1465,14 @@ 
QM calculation for pairs
+

+

+

+
+
 T00 ERR ... Done with electronic couplings
 T00 ERR ... Running GWBSE
 

@@ -1479,7 +1492,7 @@ 
QM calculation for pairs
 
 
-T00 ERR ... 2024-8-28 20:18:54 Finished evaluating pair 0:1
+T00 ERR ... 2024-8-30 5:14:5 Finished evaluating pair 0:1
 T00 ERR ... Orb file is not saved according to options
 T00 ERR ... Reporting job results
 
@@ -1544,7 +1557,7 @@ 
QM calculation for pairs
 please read and cite: https://doi.org/10.21105/joss.06864
 and submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)
+xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)
 
 Initializing calculator
 ... iexcitoncl
@@ -1638,13 +1651,6 @@ 
Coupling
 

 
 ....
-

-

-

-

-

-

-
 ... iexcitoncl
 ... ... Writing job file exciton.jobs
 

@@ -1712,7 +1718,7 @@ 
Coupling
 please read and cite: https://doi.org/10.21105/joss.06864
 and submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)
+xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)
 
 Initializing calculator
 ... iexcitoncl
@@ -1732,13 +1738,6 @@ 
Coupling
 

 
 ....
-

-

-

-

-

-

-
 ... iexcitoncl
 MST ERR Job file = 'exciton.jobs', cache size =  8
 MST ERR Initialize jobs from exciton.jobs
@@ -1770,7 +1769,7 @@ 
Coupling
 
 
 T00 ERR ... Next job: ID = 0=> [ 0%]
-T00 ERR ... 2024-8-28 20:19:0 Evaluating pair 0 [0:2]
+T00 ERR ... 2024-8-30 5:14:11 Evaluating pair 0 [0:2]
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
@@ -1833,7 +1832,7 @@ 
Coupling
 please read and cite: https://doi.org/10.21105/joss.06864
 and submit bugs to https://github.com/votca/votca/issues
 
-xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)
+xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)
 
 Initializing calculator
 ... iexcitoncl
@@ -1853,6 +1852,13 @@ 
Coupling
 

 
 ....
+

+

+

+

+

+

+
 ... iexcitoncl
 

 

@@ -1863,6 +1869,13 @@ 
Coupling
 
 
  ERROR    Neighborlist size 21093
+

+

+

+

+

+

+
  ERROR    Pairs in jobfile [total:updated:incomplete] 8586:1:8585
 

 

@@ -1899,7 +1912,7 @@ 
Coupling analysis
 
 ....
-

-
-

-

-

-

-
 ... qmmm
 MST ERR Job file = 'qmmm_jobs.xml', cache size =  8
 MST ERR Initialize jobs from qmmm_jobs.xml
@@ -2143,38 +2149,38 @@ 
QMMM calculations
 
 T00 ERR ... Next job: ID = 0=> [ 0%]
+

+

+

+

+

+

+
+
 T00 ERR ...  Regions created
-T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -1.40057e+14
+T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -1.40064e+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 ... 2024-8-28 20:19:5 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb
-T00 ERR ... 2024-8-28 20:19:5 --Inter Region SCF Iteration 1 of 50
-T00 ERR ... 2024-8-28 20:19:5 Evaluating qmregion 0
-T00 ERR ... 2024-8-28 20:19:5 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-8-28 20:19:5 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-8-30 5:14:16 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb
+T00 ERR ... 2024-8-30 5:14:16 --Inter Region SCF Iteration 1 of 50
+T00 ERR ... 2024-8-30 5:14:16 Evaluating qmregion 0
+T00 ERR ... 2024-8-30 5:14:16 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-8-30 5:14:16 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-8-28 20:19:5 Using 2 threads
-T00 ERR ... 2024-8-28 20:19:5 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-8-30 5:14:16 Using 2 threads
+T00 ERR ... 2024-8-30 5:14:16 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 ... 2024-8-28 20:19:5 Loaded DFT Basis Set 3-21G with 17 functions
-

-

-

-

-

-

-
-
-T00 ERR ... 2024-8-28 20:19:5 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-8-28 20:19:5 Total number of electrons: 10
-T00 ERR ... 2024-8-28 20:19:5 Smallest value of AOOverlap matrix is 0.0336407
-T00 ERR ... 2024-8-28 20:19:5 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-8-28 20:19:5 Convergence Options:
+T00 ERR ... 2024-8-30 5:14:16 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-8-30 5:14:17 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-8-30 5:14:17 Total number of electrons: 10
+T00 ERR ... 2024-8-30 5:14:17 Smallest value of AOOverlap matrix is 0.0336407
+T00 ERR ... 2024-8-30 5:14:17 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-8-30 5:14:17 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -2184,10 +2190,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:5 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-28 20:19:5 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-8-28 20:19:5 Using hybrid functional with alpha=0.25
-

-

-

-

-

-

-
-
-T00 ERR ... 2024-8-28 20:19:5 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-8-28 20:19:5 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-28 20:19:5 Calculating atom density for C
+T00 ERR ... 2024-8-30 5:14:17 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-30 5:14:17 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-8-30 5:14:17 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-8-30 5:14:17 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-30 5:14:17 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-30 5:14:17 Calculating atom density for C
 

 

 

@@ -2270,7 +2268,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:6 Calculating atom density for H
+T00 ERR ... 2024-8-30 5:14:17 Calculating atom density for H
 

 

 

@@ -2279,10 +2277,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:6 STARTING SCF cycle
+T00 ERR ... 2024-8-30 5:14:17 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:6 Iteration 1 of 100
+T00 ERR ... 2024-8-30 5:14:17 Iteration 1 of 100
 

 
 

@@ -2291,11 +2289,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:6 Total Energy -40.1570486273
-T00 ERR ... 2024-8-28 20:19:6 DIIs error 0.219689889334
-T00 ERR ... 2024-8-28 20:19:6 Delta Etot 0
+T00 ERR ... 2024-8-30 5:14:17 Total Energy -40.1570486273
+T00 ERR ... 2024-8-30 5:14:17 DIIs error 0.219689889334
+T00 ERR ... 2024-8-30 5:14:17 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:6 Iteration 2 of 100
+T00 ERR ... 2024-8-30 5:14:17 Iteration 2 of 100
 

 
 

@@ -2304,11 +2302,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:6 Total Energy -40.1929958671
-T00 ERR ... 2024-8-28 20:19:6 DIIs error 0.128777833988
-T00 ERR ... 2024-8-28 20:19:6 Delta Etot -0.0359472398464
+T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.1929958671
+T00 ERR ... 2024-8-30 5:14:18 DIIs error 0.128777833988
+T00 ERR ... 2024-8-30 5:14:18 Delta Etot -0.0359472398464
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:6 Iteration 3 of 100
+T00 ERR ... 2024-8-30 5:14:18 Iteration 3 of 100
 

 
 

@@ -2317,11 +2315,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.209483865
-T00 ERR ... 2024-8-28 20:19:7 DIIs error 0.0793411431108
-T00 ERR ... 2024-8-28 20:19:7 Delta Etot -0.016487997892
+T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.209483865
+T00 ERR ... 2024-8-30 5:14:18 DIIs error 0.0793411431108
+T00 ERR ... 2024-8-30 5:14:18 Delta Etot -0.0164879978921
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:7 Iteration 4 of 100
+T00 ERR ... 2024-8-30 5:14:18 Iteration 4 of 100
 

 
 

@@ -2330,11 +2328,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.2401676261
-T00 ERR ... 2024-8-28 20:19:7 DIIs error 0.0296047735871
-T00 ERR ... 2024-8-28 20:19:7 Delta Etot -0.03068376106
+T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.2401676261
+T00 ERR ... 2024-8-30 5:14:18 DIIs error 0.0296047735871
+T00 ERR ... 2024-8-30 5:14:18 Delta Etot -0.03068376106
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:7 Iteration 5 of 100
+T00 ERR ... 2024-8-30 5:14:18 Iteration 5 of 100
 

 
 

@@ -2343,11 +2341,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.24006075
-T00 ERR ... 2024-8-28 20:19:7 DIIs error 0.0311802824608
-T00 ERR ... 2024-8-28 20:19:7 Delta Etot 0.00010687603767
+T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.24006075
+T00 ERR ... 2024-8-30 5:14:18 DIIs error 0.0311802824608
+T00 ERR ... 2024-8-30 5:14:18 Delta Etot 0.000106876037719
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:7 Iteration 6 of 100
+T00 ERR ... 2024-8-30 5:14:18 Iteration 6 of 100
 

 
 

@@ -2356,11 +2354,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.2424135955
-T00 ERR ... 2024-8-28 20:19:7 DIIs error 0.000315586011646
-T00 ERR ... 2024-8-28 20:19:7 Delta Etot -0.00235284545871
+T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.2424135955
+T00 ERR ... 2024-8-30 5:14:18 DIIs error 0.000315586011674
+T00 ERR ... 2024-8-30 5:14:18 Delta Etot -0.00235284545875
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:7 Iteration 7 of 100
+T00 ERR ... 2024-8-30 5:14:18 Iteration 7 of 100
 

 
 

@@ -2369,11 +2367,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.2424138448
-T00 ERR ... 2024-8-28 20:19:7 DIIs error 2.08700287481e-05
-T00 ERR ... 2024-8-28 20:19:7 Delta Etot -2.49285371012e-07
+T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.2424138448
+T00 ERR ... 2024-8-30 5:14:18 DIIs error 2.08700287212e-05
+T00 ERR ... 2024-8-30 5:14:18 Delta Etot -2.49285399434e-07
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:7 Iteration 8 of 100
+T00 ERR ... 2024-8-30 5:14:18 Iteration 8 of 100
 

 
 

@@ -2382,11 +2380,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.242413845
-T00 ERR ... 2024-8-28 20:19:7 DIIs error 1.08550543721e-05
-T00 ERR ... 2024-8-28 20:19:7 Delta Etot -2.62247112914e-10
+T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.242413845
+T00 ERR ... 2024-8-30 5:14:18 DIIs error 1.08550543514e-05
+T00 ERR ... 2024-8-30 5:14:18 Delta Etot -2.62190269495e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:7 Iteration 9 of 100
+T00 ERR ... 2024-8-30 5:14:18 Iteration 9 of 100
 

 
 

@@ -2395,11 +2393,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.2424138454
-T00 ERR ... 2024-8-28 20:19:7 DIIs error 3.00317805501e-06
-T00 ERR ... 2024-8-28 20:19:7 Delta Etot -4.09791311995e-10
+T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.2424138454
+T00 ERR ... 2024-8-30 5:14:18 DIIs error 3.00317799154e-06
+T00 ERR ... 2024-8-30 5:14:18 Delta Etot -4.09841049986e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:7 Iteration 10 of 100
+T00 ERR ... 2024-8-30 5:14:18 Iteration 10 of 100
 

 
 

@@ -2408,11 +2406,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.2424138455
-T00 ERR ... 2024-8-28 20:19:7 DIIs error 8.25971409024e-07
-T00 ERR ... 2024-8-28 20:19:7 Delta Etot -3.22231130667e-11
+T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.2424138455
+T00 ERR ... 2024-8-30 5:14:18 DIIs error 8.25971391593e-07
+T00 ERR ... 2024-8-30 5:14:18 Delta Etot -3.22017967846e-11
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:7 Iteration 11 of 100
+T00 ERR ... 2024-8-30 5:14:18 Iteration 11 of 100
 

 
 

@@ -2421,13 +2419,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.2424138455
-T00 ERR ... 2024-8-28 20:19:7 DIIs error 1.31691962691e-09
-T00 ERR ... 2024-8-28 20:19:7 Delta Etot -2.52953213931e-12
-T00 ERR ... 2024-8-28 20:19:7 Total Energy has converged to -2.52953214e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31691963e-09
-T00 ERR ... 2024-8-28 20:19:7 Final Single Point Energy -40.2424138455 Ha
-T00 ERR ... 2024-8-28 20:19:7 Final Local Exc contribution -5.18435611699 Ha
-T00 ERR ... 2024-8-28 20:19:7 Final Non Local Ex contribution -1.63928269767 Ha
+T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.2424138455
+T00 ERR ... 2024-8-30 5:14:18 DIIs error 1.3169207982e-09
+T00 ERR ... 2024-8-30 5:14:18 Delta Etot -2.55084842138e-12
+T00 ERR ... 2024-8-30 5:14:18 Total Energy has converged to -2.55084842e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3169208e-09
+T00 ERR ... 2024-8-30 5:14:18 Final Single Point Energy -40.2424138455 Ha
+T00 ERR ... 2024-8-30 5:14:18 Final Local Exc contribution -5.18435611699 Ha
+T00 ERR ... 2024-8-30 5:14:18 Final Non Local Ex contribution -1.63928269767 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1489317519
@@ -2447,14 +2445,24 @@ 
QMMM calculations
+

+

+

+
+
+T00 ERR ... 2024-8-30 5:14:19 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-8-30 5:14:19 Starting Solving for classical polarization with 1380 degrees of freedom.
 

 

 

@@ -2463,14 +2471,12 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:7 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-8-28 20:19:7 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-8-28 20:19:7 CG: #iterations: 6, estimated error: 2.00536304568e-05
+T00 ERR ... 2024-8-30 5:14:19 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 ... 2024-8-28 20:19:8 Evaluating staticregion 2
-T00 ERR ... 2024-8-28 20:19:8 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2024-8-30 5:14:19 Evaluating staticregion 2
+T00 ERR ... 2024-8-30 5:14:19 Writing checkpoint to checkpoint_iter_1.hdf5
 

 

 

@@ -2480,27 +2486,35 @@ 
QMMM calculations
 
 T00 ERR ...  Region:qmregion 0 is not converged deltaE=-40.24241385 RMS Dmat=0.1635648179 MaxDmat=2.034289803
-T00 ERR ... 2024-8-28 20:19:8 Region:polarregion 1 is not converged deltaE=0.0003001749197
-T00 ERR ... 2024-8-28 20:19:8 --Total Energy all regions -40.24211367
-T00 ERR ... 2024-8-28 20:19:8 --Inter Region SCF Iteration 2 of 50
-T00 ERR ... 2024-8-28 20:19:8 Evaluating qmregion 0
-T00 ERR ... 2024-8-28 20:19:8 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-8-28 20:19:8 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-8-30 5:14:19 Region:polarregion 1 is not converged deltaE=0.0003001749197
+T00 ERR ... 2024-8-30 5:14:19 --Total Energy all regions -40.24211367
+T00 ERR ... 2024-8-30 5:14:19 --Inter Region SCF Iteration 2 of 50
+T00 ERR ... 2024-8-30 5:14:19 Evaluating qmregion 0
+T00 ERR ... 2024-8-30 5:14:19 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-8-30 5:14:19 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-8-28 20:19:8 Using 2 threads
-T00 ERR ... 2024-8-28 20:19:8 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-8-30 5:14:19 Using 2 threads
+T00 ERR ... 2024-8-30 5:14:19 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 ... 2024-8-28 20:19:8 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-8-28 20:19:8 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-8-28 20:19:8 Total number of electrons: 10
-T00 ERR ... 2024-8-28 20:19:8 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-8-28 20:19:8 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-8-28 20:19:8 Convergence Options:
+T00 ERR ... 2024-8-30 5:14:19 Loaded DFT Basis Set 3-21G with 17 functions
+

+
+

+

+

+

+
+
+T00 ERR ... 2024-8-30 5:14:19 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-8-30 5:14:19 Total number of electrons: 10
+T00 ERR ... 2024-8-30 5:14:19 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-8-30 5:14:19 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-8-30 5:14:19 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -2510,10 +2524,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:8 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-28 20:19:8 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-8-28 20:19:8 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-8-30 5:14:19 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-30 5:14:19 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-8-30 5:14:19 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-8-30 5:14:19 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -2585,9 +2600,8 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:8 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-8-28 20:19:8 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-28 20:19:8 Calculating atom density for C
+T00 ERR ... 2024-8-30 5:14:19 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-30 5:14:19 Calculating atom density for C
 

 

 

@@ -2596,7 +2610,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:8 Calculating atom density for H
+T00 ERR ... 2024-8-30 5:14:20 Calculating atom density for H
 

 
 

@@ -2605,10 +2619,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:8 STARTING SCF cycle
+T00 ERR ... 2024-8-30 5:14:20 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:8 Iteration 1 of 100
+T00 ERR ... 2024-8-30 5:14:20 Iteration 1 of 100
 

 
 

@@ -2617,11 +2631,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.1612611508
-T00 ERR ... 2024-8-28 20:19:9 DIIs error 0.219710694807
-T00 ERR ... 2024-8-28 20:19:9 Delta Etot 0
+T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.1612611508
+T00 ERR ... 2024-8-30 5:14:20 DIIs error 0.219710694807
+T00 ERR ... 2024-8-30 5:14:20 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:9 Iteration 2 of 100
+T00 ERR ... 2024-8-30 5:14:20 Iteration 2 of 100
 

 
 

@@ -2630,11 +2644,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.1972265256
-T00 ERR ... 2024-8-28 20:19:9 DIIs error 0.128786956338
-T00 ERR ... 2024-8-28 20:19:9 Delta Etot -0.0359653748476
+T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.1972265256
+T00 ERR ... 2024-8-30 5:14:20 DIIs error 0.128786956338
+T00 ERR ... 2024-8-30 5:14:20 Delta Etot -0.0359653748476
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:9 Iteration 3 of 100
+T00 ERR ... 2024-8-30 5:14:20 Iteration 3 of 100
 

 
 

@@ -2643,11 +2657,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2137233083
-T00 ERR ... 2024-8-28 20:19:9 DIIs error 0.0793434828999
-T00 ERR ... 2024-8-28 20:19:9 Delta Etot -0.0164967826907
+T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.2137233083
+T00 ERR ... 2024-8-30 5:14:20 DIIs error 0.0793434828999
+T00 ERR ... 2024-8-30 5:14:20 Delta Etot -0.0164967826907
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:9 Iteration 4 of 100
+T00 ERR ... 2024-8-30 5:14:20 Iteration 4 of 100
 

 
 

@@ -2656,11 +2670,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2444216105
-T00 ERR ... 2024-8-28 20:19:9 DIIs error 0.0296179574865
-T00 ERR ... 2024-8-28 20:19:9 Delta Etot -0.0306983021702
+T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.2444216105
+T00 ERR ... 2024-8-30 5:14:20 DIIs error 0.0296179574865
+T00 ERR ... 2024-8-30 5:14:20 Delta Etot -0.0306983021702
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:9 Iteration 5 of 100
+T00 ERR ... 2024-8-30 5:14:20 Iteration 5 of 100
 

 
 

@@ -2669,11 +2683,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2443154623
-T00 ERR ... 2024-8-28 20:19:9 DIIs error 0.0311898024755
-T00 ERR ... 2024-8-28 20:19:9 Delta Etot 0.000106148163304
+T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.2443154623
+T00 ERR ... 2024-8-30 5:14:20 DIIs error 0.0311898024755
+T00 ERR ... 2024-8-30 5:14:20 Delta Etot 0.000106148163269
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:9 Iteration 6 of 100
+T00 ERR ... 2024-8-30 5:14:20 Iteration 6 of 100
 

 
 

@@ -2682,11 +2696,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2466692301
-T00 ERR ... 2024-8-28 20:19:9 DIIs error 0.000313153880557
-T00 ERR ... 2024-8-28 20:19:9 Delta Etot -0.00235376778969
+T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.2466692301
+T00 ERR ... 2024-8-30 5:14:20 DIIs error 0.000313153880578
+T00 ERR ... 2024-8-30 5:14:20 Delta Etot -0.00235376778969
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:9 Iteration 7 of 100
+T00 ERR ... 2024-8-30 5:14:20 Iteration 7 of 100
 

 
 

@@ -2695,11 +2709,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2466694754
-T00 ERR ... 2024-8-28 20:19:9 DIIs error 2.08661333551e-05
-T00 ERR ... 2024-8-28 20:19:9 Delta Etot -2.45326269521e-07
+T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.2466694754
+T00 ERR ... 2024-8-30 5:14:20 DIIs error 2.08661333267e-05
+T00 ERR ... 2024-8-30 5:14:20 Delta Etot -2.45326276627e-07
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:9 Iteration 8 of 100
+T00 ERR ... 2024-8-30 5:14:20 Iteration 8 of 100
 

 
 

@@ -2708,11 +2722,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2466694757
-T00 ERR ... 2024-8-28 20:19:9 DIIs error 1.08473658686e-05
-T00 ERR ... 2024-8-28 20:19:9 Delta Etot -2.62843968812e-10
+T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.2466694757
+T00 ERR ... 2024-8-30 5:14:20 DIIs error 1.08473658705e-05
+T00 ERR ... 2024-8-30 5:14:20 Delta Etot -2.62843968812e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:9 Iteration 9 of 100
+T00 ERR ... 2024-8-30 5:14:20 Iteration 9 of 100
 

 
 

@@ -2721,11 +2735,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2466694761
-T00 ERR ... 2024-8-28 20:19:9 DIIs error 3.00633339243e-06
-T00 ERR ... 2024-8-28 20:19:9 Delta Etot -4.08846290156e-10
+T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.2466694761
+T00 ERR ... 2024-8-30 5:14:20 DIIs error 3.00633338995e-06
+T00 ERR ... 2024-8-30 5:14:20 Delta Etot -4.08853395584e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:9 Iteration 10 of 100
+T00 ERR ... 2024-8-30 5:14:20 Iteration 10 of 100
 

 
 

@@ -2734,11 +2748,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2466694761
-T00 ERR ... 2024-8-28 20:19:9 DIIs error 8.27826931999e-07
-T00 ERR ... 2024-8-28 20:19:9 Delta Etot -3.2486013879e-11
+T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.2466694761
+T00 ERR ... 2024-8-30 5:14:20 DIIs error 8.27826933813e-07
+T00 ERR ... 2024-8-30 5:14:20 Delta Etot -3.24149596054e-11
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:9 Iteration 11 of 100
+T00 ERR ... 2024-8-30 5:14:20 Iteration 11 of 100
 

 
 

@@ -2747,13 +2761,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2466694761
-T00 ERR ... 2024-8-28 20:19:9 DIIs error 1.32053663832e-09
-T00 ERR ... 2024-8-28 20:19:9 Delta Etot -2.48689957516e-12
-T00 ERR ... 2024-8-28 20:19:9 Total Energy has converged to -2.48689958e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32053664e-09
-T00 ERR ... 2024-8-28 20:19:9 Final Single Point Energy -40.2466694761 Ha
-T00 ERR ... 2024-8-28 20:19:9 Final Local Exc contribution -5.18438664646 Ha
-T00 ERR ... 2024-8-28 20:19:9 Final Non Local Ex contribution -1.63929070408 Ha
+T00 ERR ... 2024-8-30 5:14:21 Total Energy -40.2466694761
+T00 ERR ... 2024-8-30 5:14:21 DIIs error 1.32055706204e-09
+T00 ERR ... 2024-8-30 5:14:21 Delta Etot -2.45847786573e-12
+T00 ERR ... 2024-8-30 5:14:21 Total Energy has converged to -2.45847787e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32055706e-09
+T00 ERR ... 2024-8-30 5:14:21 Final Single Point Energy -40.2466694761 Ha
+T00 ERR ... 2024-8-30 5:14:21 Final Local Exc contribution -5.18438664646 Ha
+T00 ERR ... 2024-8-30 5:14:21 Final Non Local Ex contribution -1.63929070408 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1492575683
@@ -2773,14 +2787,14 @@ 
QMMM calculations
@@ -2789,14 +2803,14 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:10 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-8-28 20:19:10 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-8-28 20:19:10 CG: #iterations: 2, estimated error: 3.22550455152e-05
+T00 ERR ... 2024-8-30 5:14:21 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-8-30 5:14:21 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-8-30 5:14:21 CG: #iterations: 2, estimated error: 3.22550455152e-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 ... 2024-8-28 20:19:10 Evaluating staticregion 2
-T00 ERR ... 2024-8-28 20:19:10 Writing checkpoint to checkpoint_iter_2.hdf5
+T00 ERR ... 2024-8-30 5:14:21 Evaluating staticregion 2
+T00 ERR ... 2024-8-30 5:14:21 Writing checkpoint to checkpoint_iter_2.hdf5
 

 

 

@@ -2806,15 +2820,15 @@ 
QMMM calculations
 
 T00 ERR ...  Region:qmregion 0 is not converged deltaE=-0.004255630639 RMS Dmat=9.662261106e-05 MaxDmat=0.0005641721304
-T00 ERR ... 2024-8-28 20:19:10 Region:polarregion 1 is converged deltaE=1.091127553e-07
-T00 ERR ... 2024-8-28 20:19:10 --Total Energy all regions -40.24636919
-T00 ERR ... 2024-8-28 20:19:10 --Inter Region SCF Iteration 3 of 50
-T00 ERR ... 2024-8-28 20:19:10 Evaluating qmregion 0
-T00 ERR ... 2024-8-28 20:19:10 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-8-28 20:19:10 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-8-30 5:14:21 Region:polarregion 1 is converged deltaE=1.091127552e-07
+T00 ERR ... 2024-8-30 5:14:21 --Total Energy all regions -40.24636919
+T00 ERR ... 2024-8-30 5:14:21 --Inter Region SCF Iteration 3 of 50
+T00 ERR ... 2024-8-30 5:14:21 Evaluating qmregion 0
+T00 ERR ... 2024-8-30 5:14:21 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-8-30 5:14:21 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-8-28 20:19:10 Using 2 threads
-T00 ERR ... 2024-8-28 20:19:10 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-8-30 5:14:21 Using 2 threads
+T00 ERR ... 2024-8-30 5:14:21 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
@@ -2829,12 +2843,12 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:10 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-8-28 20:19:10 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-8-28 20:19:10 Total number of electrons: 10
-T00 ERR ... 2024-8-28 20:19:10 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-8-28 20:19:10 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-8-28 20:19:10 Convergence Options:
+T00 ERR ... 2024-8-30 5:14:21 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-8-30 5:14:21 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-8-30 5:14:21 Total number of electrons: 10
+T00 ERR ... 2024-8-30 5:14:21 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-8-30 5:14:21 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-8-30 5:14:21 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -2844,10 +2858,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:10 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-28 20:19:10 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-8-28 20:19:10 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-8-30 5:14:21 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-30 5:14:21 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-8-30 5:14:21 Using hybrid functional with alpha=0.25
 

 

 

@@ -2919,9 +2933,9 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:10 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-8-28 20:19:10 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-28 20:19:10 Calculating atom density for C
+T00 ERR ... 2024-8-30 5:14:21 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-30 5:14:21 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-30 5:14:21 Calculating atom density for C
 

 
 

@@ -2930,7 +2944,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:11 Calculating atom density for H
+T00 ERR ... 2024-8-30 5:14:22 Calculating atom density for H
 

 
 

@@ -2939,10 +2953,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:11 STARTING SCF cycle
+T00 ERR ... 2024-8-30 5:14:22 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:11 Iteration 1 of 100
+T00 ERR ... 2024-8-30 5:14:22 Iteration 1 of 100
 

 
 

@@ -2951,11 +2965,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.1612759261
-T00 ERR ... 2024-8-28 20:19:11 DIIs error 0.219710748579
-T00 ERR ... 2024-8-28 20:19:11 Delta Etot 0
+T00 ERR ... 2024-8-30 5:14:22 Total Energy -40.1612759261
+T00 ERR ... 2024-8-30 5:14:22 DIIs error 0.219710748579
+T00 ERR ... 2024-8-30 5:14:22 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:11 Iteration 2 of 100
+T00 ERR ... 2024-8-30 5:14:22 Iteration 2 of 100
 

 
 

@@ -2964,11 +2978,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.197241349
-T00 ERR ... 2024-8-28 20:19:11 DIIs error 0.128786978886
-T00 ERR ... 2024-8-28 20:19:11 Delta Etot -0.0359654229423
+T00 ERR ... 2024-8-30 5:14:22 Total Energy -40.197241349
+T00 ERR ... 2024-8-30 5:14:22 DIIs error 0.128786978886
+T00 ERR ... 2024-8-30 5:14:22 Delta Etot -0.0359654229422
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:11 Iteration 3 of 100
+T00 ERR ... 2024-8-30 5:14:22 Iteration 3 of 100
 

 
 

@@ -2977,11 +2991,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.2137381549
-T00 ERR ... 2024-8-28 20:19:11 DIIs error 0.079343488077
-T00 ERR ... 2024-8-28 20:19:11 Delta Etot -0.0164968058627
+T00 ERR ... 2024-8-30 5:14:22 Total Energy -40.2137381549
+T00 ERR ... 2024-8-30 5:14:22 DIIs error 0.079343488077
+T00 ERR ... 2024-8-30 5:14:22 Delta Etot -0.0164968058627
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:11 Iteration 4 of 100
+T00 ERR ... 2024-8-30 5:14:22 Iteration 4 of 100
 

 
 

@@ -2990,11 +3004,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.2444364958
-T00 ERR ... 2024-8-28 20:19:11 DIIs error 0.0296179019705
-T00 ERR ... 2024-8-28 20:19:11 Delta Etot -0.030698340932
+T00 ERR ... 2024-8-30 5:14:22 Total Energy -40.2444364958
+T00 ERR ... 2024-8-30 5:14:22 DIIs error 0.0296179019705
+T00 ERR ... 2024-8-30 5:14:22 Delta Etot -0.030698340932
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:11 Iteration 5 of 100
+T00 ERR ... 2024-8-30 5:14:22 Iteration 5 of 100
 

 
 

@@ -3003,11 +3017,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.2443303494
-T00 ERR ... 2024-8-28 20:19:11 DIIs error 0.0311897389336
-T00 ERR ... 2024-8-28 20:19:11 Delta Etot 0.000106146392703
+T00 ERR ... 2024-8-30 5:14:22 Total Energy -40.2443303494
+T00 ERR ... 2024-8-30 5:14:22 DIIs error 0.0311897389336
+T00 ERR ... 2024-8-30 5:14:22 Delta Etot 0.000106146392653
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:11 Iteration 6 of 100
+T00 ERR ... 2024-8-30 5:14:22 Iteration 6 of 100
 

 
 

@@ -3016,11 +3030,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.2466841197
-T00 ERR ... 2024-8-28 20:19:11 DIIs error 0.000313148403332
-T00 ERR ... 2024-8-28 20:19:11 Delta Etot -0.00235377025967
+T00 ERR ... 2024-8-30 5:14:22 Total Energy -40.2466841197
+T00 ERR ... 2024-8-30 5:14:22 DIIs error 0.000313148403282
+T00 ERR ... 2024-8-30 5:14:22 Delta Etot -0.00235377025966
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:11 Iteration 7 of 100
+T00 ERR ... 2024-8-30 5:14:22 Iteration 7 of 100
 

 
 

@@ -3029,11 +3043,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.246684365
-T00 ERR ... 2024-8-28 20:19:11 DIIs error 2.08661170682e-05
-T00 ERR ... 2024-8-28 20:19:11 Delta Etot -2.45316719827e-07
+T00 ERR ... 2024-8-30 5:14:22 Total Energy -40.246684365
+T00 ERR ... 2024-8-30 5:14:22 DIIs error 2.08661170724e-05
+T00 ERR ... 2024-8-30 5:14:22 Delta Etot -2.45316726932e-07
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:11 Iteration 8 of 100
+T00 ERR ... 2024-8-30 5:14:22 Iteration 8 of 100
 

 
 

@@ -3042,11 +3056,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.2466843652
-T00 ERR ... 2024-8-28 20:19:11 DIIs error 1.08473724959e-05
-T00 ERR ... 2024-8-28 20:19:11 Delta Etot -2.6271607112e-10
+T00 ERR ... 2024-8-30 5:14:23 Total Energy -40.2466843652
+T00 ERR ... 2024-8-30 5:14:23 DIIs error 1.08473725049e-05
+T00 ERR ... 2024-8-30 5:14:23 Delta Etot -2.62744492829e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:11 Iteration 9 of 100
+T00 ERR ... 2024-8-30 5:14:23 Iteration 9 of 100
 

 
 

@@ -3055,11 +3069,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.2466843657
-T00 ERR ... 2024-8-28 20:19:11 DIIs error 3.00657688444e-06
-T00 ERR ... 2024-8-28 20:19:11 Delta Etot -4.08896028148e-10
+T00 ERR ... 2024-8-30 5:14:23 Total Energy -40.2466843657
+T00 ERR ... 2024-8-30 5:14:23 DIIs error 3.00657690658e-06
+T00 ERR ... 2024-8-30 5:14:23 Delta Etot -4.08903133575e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:11 Iteration 10 of 100
+T00 ERR ... 2024-8-30 5:14:23 Iteration 10 of 100
 

 
 

@@ -3068,11 +3082,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:12 Total Energy -40.2466843657
-T00 ERR ... 2024-8-28 20:19:12 DIIs error 8.27926716656e-07
-T00 ERR ... 2024-8-28 20:19:12 Delta Etot -3.25641735799e-11
+T00 ERR ... 2024-8-30 5:14:23 Total Energy -40.2466843657
+T00 ERR ... 2024-8-30 5:14:23 DIIs error 8.27926701946e-07
+T00 ERR ... 2024-8-30 5:14:23 Delta Etot -3.24575921695e-11
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:12 Iteration 11 of 100
+T00 ERR ... 2024-8-30 5:14:23 Iteration 11 of 100
 

 
 

@@ -3081,13 +3095,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:12 Total Energy -40.2466843657
-T00 ERR ... 2024-8-28 20:19:12 DIIs error 1.32047695736e-09
-T00 ERR ... 2024-8-28 20:19:12 Delta Etot -2.40873987423e-12
-T00 ERR ... 2024-8-28 20:19:12 Total Energy has converged to -2.40873987e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32047696e-09
-T00 ERR ... 2024-8-28 20:19:12 Final Single Point Energy -40.2466843657 Ha
-T00 ERR ... 2024-8-28 20:19:12 Final Local Exc contribution -5.18438673299 Ha
-T00 ERR ... 2024-8-28 20:19:12 Final Non Local Ex contribution -1.6392907273 Ha
+T00 ERR ... 2024-8-30 5:14:23 Total Energy -40.2466843657
+T00 ERR ... 2024-8-30 5:14:23 DIIs error 1.32047817996e-09
+T00 ERR ... 2024-8-30 5:14:23 Delta Etot -2.48689957516e-12
+T00 ERR ... 2024-8-30 5:14:23 Total Energy has converged to -2.48689958e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32047818e-09
+T00 ERR ... 2024-8-30 5:14:23 Final Single Point Energy -40.2466843657 Ha
+T00 ERR ... 2024-8-30 5:14:23 Final Local Exc contribution -5.18438673299 Ha
+T00 ERR ... 2024-8-30 5:14:23 Final Non Local Ex contribution -1.6392907273 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1492587942
@@ -3107,14 +3121,14 @@ 
QMMM calculations
@@ -3123,14 +3137,14 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:12 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-8-28 20:19:12 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-8-28 20:19:12 CG: #iterations: 0, estimated error: 1.83589513127e-05
+T00 ERR ... 2024-8-30 5:14:23 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-8-30 5:14:23 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-8-30 5:14:23 CG: #iterations: 0, estimated error: 1.83589512985e-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 ... 2024-8-28 20:19:12 Evaluating staticregion 2
-T00 ERR ... 2024-8-28 20:19:12 Writing checkpoint to checkpoint_iter_3.hdf5
+T00 ERR ... 2024-8-30 5:14:23 Evaluating staticregion 2
+T00 ERR ... 2024-8-30 5:14:23 Writing checkpoint to checkpoint_iter_3.hdf5
 

 

 

@@ -3139,48 +3153,48 @@ 
QMMM calculations
 
 
-T00 ERR ...  Region:qmregion 0 is converged deltaE=-1.488956953e-05 RMS Dmat=2.039532388e-06 MaxDmat=1.056655173e-05
-T00 ERR ... 2024-8-28 20:19:12 Region:polarregion 1 is converged deltaE=2.832848319e-12
-T00 ERR ... 2024-8-28 20:19:12 --Total Energy all regions -40.24638408
-T00 ERR ... 2024-8-28 20:19:12 Job converged after 3 iterations.
+T00 ERR ...  Region:qmregion 0 is converged deltaE=-1.488956961e-05 RMS Dmat=2.039532386e-06 MaxDmat=1.05665517e-05
+T00 ERR ... 2024-8-30 5:14:23 Region:polarregion 1 is converged deltaE=2.832838598e-12
+T00 ERR ... 2024-8-30 5:14:23 --Total Energy all regions -40.24638408
+T00 ERR ... 2024-8-30 5:14:23 Job converged after 3 iterations.
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
 T00 ERR ... Next job: ID = 1
 T00 ERR ... Initial state: s1
 T00 ERR ... Using overlap filter with threshold 0.8
-

-
-

-

-

-

-
-
 T00 ERR ...  Regions created
 T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0
 T00 ERR ... Id: 1 type: polarregion size: 92 charge[e]= -5.093148125e-15
 T00 ERR ... Id: 2 type: staticregion size: 178 charge[e]= -9.867107131e-15
-T00 ERR ... 2024-8-28 20:19:12 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb
-T00 ERR ... 2024-8-28 20:19:12 --Inter Region SCF Iteration 1 of 50
-T00 ERR ... 2024-8-28 20:19:12 Evaluating qmregion 0
-T00 ERR ... 2024-8-28 20:19:12 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-8-28 20:19:12 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-8-30 5:14:23 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb
+T00 ERR ... 2024-8-30 5:14:23 --Inter Region SCF Iteration 1 of 50
+T00 ERR ... 2024-8-30 5:14:23 Evaluating qmregion 0
+T00 ERR ... 2024-8-30 5:14:23 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-8-30 5:14:23 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-8-28 20:19:12 Using 2 threads
-T00 ERR ... 2024-8-28 20:19:12 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-8-30 5:14:23 Using 2 threads
+T00 ERR ... 2024-8-30 5:14:23 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 ... 2024-8-28 20:19:12 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-8-28 20:19:12 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-8-28 20:19:12 Total number of electrons: 10
-T00 ERR ... 2024-8-28 20:19:12 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-8-28 20:19:12 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-8-28 20:19:12 Convergence Options:
+T00 ERR ... 2024-8-30 5:14:23 Loaded DFT Basis Set 3-21G with 17 functions
+

+

+

+

+

+

+
+
+T00 ERR ... 2024-8-30 5:14:23 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-8-30 5:14:23 Total number of electrons: 10
+T00 ERR ... 2024-8-30 5:14:23 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-8-30 5:14:23 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-8-30 5:14:23 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -3190,10 +3204,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:12 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-28 20:19:12 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-8-28 20:19:12 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-8-28 20:19:12 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-8-28 20:19:12 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-28 20:19:12 Calculating atom density for C
+T00 ERR ... 2024-8-30 5:14:23 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-30 5:14:23 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-8-30 5:14:23 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-8-30 5:14:23 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+

+

+

+

+

+

+
+
+T00 ERR ... 2024-8-30 5:14:23 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-30 5:14:23 Calculating atom density for C
 

 

 

@@ -3268,7 +3290,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:13 Calculating atom density for H
+T00 ERR ... 2024-8-30 5:14:24 Calculating atom density for H
 

 

 

@@ -3277,10 +3299,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:13 STARTING SCF cycle
+T00 ERR ... 2024-8-30 5:14:24 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:13 Iteration 1 of 100
+T00 ERR ... 2024-8-30 5:14:24 Iteration 1 of 100
 

 
 

@@ -3289,11 +3311,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:13 Total Energy -40.1570486273
-T00 ERR ... 2024-8-28 20:19:13 DIIs error 0.219689889334
-T00 ERR ... 2024-8-28 20:19:13 Delta Etot 0
+T00 ERR ... 2024-8-30 5:14:24 Total Energy -40.1570486273
+T00 ERR ... 2024-8-30 5:14:24 DIIs error 0.219689889334
+T00 ERR ... 2024-8-30 5:14:24 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:13 Iteration 2 of 100
+T00 ERR ... 2024-8-30 5:14:24 Iteration 2 of 100
 

 
 

@@ -3302,11 +3324,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:13 Total Energy -40.1929958671
-T00 ERR ... 2024-8-28 20:19:13 DIIs error 0.128777833988
-T00 ERR ... 2024-8-28 20:19:13 Delta Etot -0.0359472398464
+T00 ERR ... 2024-8-30 5:14:24 Total Energy -40.1929958671
+T00 ERR ... 2024-8-30 5:14:24 DIIs error 0.128777833988
+T00 ERR ... 2024-8-30 5:14:24 Delta Etot -0.0359472398464
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:13 Iteration 3 of 100
+T00 ERR ... 2024-8-30 5:14:24 Iteration 3 of 100
 

 
 

@@ -3315,11 +3337,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:13 Total Energy -40.209483865
-T00 ERR ... 2024-8-28 20:19:13 DIIs error 0.0793411431108
-T00 ERR ... 2024-8-28 20:19:13 Delta Etot -0.016487997892
+T00 ERR ... 2024-8-30 5:14:24 Total Energy -40.209483865
+T00 ERR ... 2024-8-30 5:14:24 DIIs error 0.0793411431108
+T00 ERR ... 2024-8-30 5:14:24 Delta Etot -0.0164879978921
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:13 Iteration 4 of 100
+T00 ERR ... 2024-8-30 5:14:24 Iteration 4 of 100
 

 
 

@@ -3328,11 +3350,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:13 Total Energy -40.2401676261
-T00 ERR ... 2024-8-28 20:19:13 DIIs error 0.0296047735871
-T00 ERR ... 2024-8-28 20:19:13 Delta Etot -0.03068376106
+T00 ERR ... 2024-8-30 5:14:25 Total Energy -40.2401676261
+T00 ERR ... 2024-8-30 5:14:25 DIIs error 0.0296047735871
+T00 ERR ... 2024-8-30 5:14:25 Delta Etot -0.0306837610599
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:13 Iteration 5 of 100
+T00 ERR ... 2024-8-30 5:14:25 Iteration 5 of 100
 

 
 

@@ -3341,11 +3363,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:13 Total Energy -40.24006075
-T00 ERR ... 2024-8-28 20:19:13 DIIs error 0.0311802824608
-T00 ERR ... 2024-8-28 20:19:13 Delta Etot 0.000106876037684
+T00 ERR ... 2024-8-30 5:14:25 Total Energy -40.24006075
+T00 ERR ... 2024-8-30 5:14:25 DIIs error 0.0311802824608
+T00 ERR ... 2024-8-30 5:14:25 Delta Etot 0.000106876037655
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:13 Iteration 6 of 100
+T00 ERR ... 2024-8-30 5:14:25 Iteration 6 of 100
 

 
 

@@ -3354,11 +3376,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:13 Total Energy -40.2424135955
-T00 ERR ... 2024-8-28 20:19:13 DIIs error 0.000315586011667
-T00 ERR ... 2024-8-28 20:19:13 Delta Etot -0.0023528454587
+T00 ERR ... 2024-8-30 5:14:25 Total Energy -40.2424135955
+T00 ERR ... 2024-8-30 5:14:25 DIIs error 0.000315586011736
+T00 ERR ... 2024-8-30 5:14:25 Delta Etot -0.00235284545871
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:13 Iteration 7 of 100
+T00 ERR ... 2024-8-30 5:14:25 Iteration 7 of 100
 

 
 

@@ -3367,11 +3389,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:14 Total Energy -40.2424138448
-T00 ERR ... 2024-8-28 20:19:14 DIIs error 2.08700287252e-05
-T00 ERR ... 2024-8-28 20:19:14 Delta Etot -2.49285442067e-07
+T00 ERR ... 2024-8-30 5:14:25 Total Energy -40.2424138448
+T00 ERR ... 2024-8-30 5:14:25 DIIs error 2.08700287406e-05
+T00 ERR ... 2024-8-30 5:14:25 Delta Etot -2.49285349696e-07
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:14 Iteration 8 of 100
+T00 ERR ... 2024-8-30 5:14:25 Iteration 8 of 100
 

 
 

@@ -3380,11 +3402,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:14 Total Energy -40.242413845
-T00 ERR ... 2024-8-28 20:19:14 DIIs error 1.08550543426e-05
-T00 ERR ... 2024-8-28 20:19:14 Delta Etot -2.62218691205e-10
+T00 ERR ... 2024-8-30 5:14:25 Total Energy -40.242413845
+T00 ERR ... 2024-8-30 5:14:25 DIIs error 1.08550543504e-05
+T00 ERR ... 2024-8-30 5:14:25 Delta Etot -2.62275534624e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:14 Iteration 9 of 100
+T00 ERR ... 2024-8-30 5:14:25 Iteration 9 of 100
 

 
 

@@ -3393,11 +3415,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:14 Total Energy -40.2424138454
-T00 ERR ... 2024-8-28 20:19:14 DIIs error 3.00317800053e-06
-T00 ERR ... 2024-8-28 20:19:14 Delta Etot -4.09762890285e-10
+T00 ERR ... 2024-8-30 5:14:25 Total Energy -40.2424138454
+T00 ERR ... 2024-8-30 5:14:25 DIIs error 3.00317801209e-06
+T00 ERR ... 2024-8-30 5:14:25 Delta Etot -4.09755784858e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:14 Iteration 10 of 100
+T00 ERR ... 2024-8-30 5:14:25 Iteration 10 of 100
 

 
 

@@ -3406,11 +3428,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:14 Total Energy -40.2424138455
-T00 ERR ... 2024-8-28 20:19:14 DIIs error 8.25971411714e-07
-T00 ERR ... 2024-8-28 20:19:14 Delta Etot -3.22586402035e-11
+T00 ERR ... 2024-8-30 5:14:25 Total Energy -40.2424138455
+T00 ERR ... 2024-8-30 5:14:25 DIIs error 8.25971413361e-07
+T00 ERR ... 2024-8-30 5:14:25 Delta Etot -3.22728510582e-11
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:14 Iteration 11 of 100
+T00 ERR ... 2024-8-30 5:14:25 Iteration 11 of 100
 

 
 

@@ -3419,13 +3441,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:14 Total Energy -40.2424138455
-T00 ERR ... 2024-8-28 20:19:14 DIIs error 1.31692757312e-09
-T00 ERR ... 2024-8-28 20:19:14 Delta Etot -2.50111042988e-12
-T00 ERR ... 2024-8-28 20:19:14 Total Energy has converged to -2.50111043e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692757e-09
-T00 ERR ... 2024-8-28 20:19:14 Final Single Point Energy -40.2424138455 Ha
-T00 ERR ... 2024-8-28 20:19:14 Final Local Exc contribution -5.18435611699 Ha
-T00 ERR ... 2024-8-28 20:19:14 Final Non Local Ex contribution -1.63928269767 Ha
+T00 ERR ... 2024-8-30 5:14:25 Total Energy -40.2424138455
+T00 ERR ... 2024-8-30 5:14:25 DIIs error 1.31692051543e-09
+T00 ERR ... 2024-8-30 5:14:25 Delta Etot -2.52953213931e-12
+T00 ERR ... 2024-8-30 5:14:25 Total Energy has converged to -2.52953214e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692052e-09
+T00 ERR ... 2024-8-30 5:14:25 Final Single Point Energy -40.2424138455 Ha
+T00 ERR ... 2024-8-30 5:14:25 Final Local Exc contribution -5.18435611699 Ha
+T00 ERR ... 2024-8-30 5:14:25 Final Non Local Ex contribution -1.63928269767 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1489317519
@@ -3445,17 +3467,17 @@ 
QMMM calculations
@@ -3490,10 +3516,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:14 Filled Auxbasis of size 104
-T00 ERR ... 2024-8-28 20:19:14 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-8-28 20:19:14 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-8-28 20:19:14 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-30 5:14:25 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-8-30 5:14:25 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-8-30 5:14:25 Calculated Hartree exchange contribution
+T00 ERR ... 2024-8-30 5:14:25 Scissor shifting DFT energies by: 0 Hrt
 

 

 

@@ -3502,10 +3528,6 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:14 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-8-28 20:19:14 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-8-28 20:19:14 Calculated Hartree exchange contribution
-T00 ERR ... 2024-8-28 20:19:14 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
@@ -3525,8 +3547,8 @@ 
QMMM calculations
-

-

-

-
-
-T00 ERR ... 2024-8-28 20:19:14    2           50         8.18e-04        20.00% converged
-T00 ERR ... 2024-8-28 20:19:14    3           61         7.36e-05        100.00% converged
-T00 ERR ... 2024-8-28 20:19:14 Davidson converged after 3 iterations.
-T00 ERR ... 2024-8-28 20:19:14-----------------------------------
-T00 ERR ... 2024-8-28 20:19:14- Davidson ran for 0.010480546secs.
-T00 ERR ... 2024-8-28 20:19:14-----------------------------------
-T00 ERR ... 2024-8-28 20:19:14 Solved BSE for triplets
+T00 ERR ... 2024-8-30 5:14:25 Diagonalized QP Hamiltonian
+T00 ERR ... 2024-8-30 5:14:25 GW calculation took 0.133006635 seconds.
+T00 ERR ... 2024-8-30 5:14:25 Setup Full triplet hamiltonian
+T00 ERR ... 2024-8-30 5:14:25 Davidson Solver using 2 threads.
+T00 ERR ... 2024-8-30 5:14:25 Tolerance : 0.0001
+T00 ERR ... 2024-8-30 5:14:25 DPR Correction
+T00 ERR ... 2024-8-30 5:14:25 Matrix size : 120x120
+T00 ERR ... 2024-8-30 5:14:25 iter      Search Space    Norm
+T00 ERR ... 2024-8-30 5:14:25    0           20          1.31e-01         0.00% converged
+T00 ERR ... 2024-8-30 5:14:25    1           35          1.50e-02         0.00% converged
+T00 ERR ... 2024-8-30 5:14:25    2           50          8.18e-04        20.00% converged
+T00 ERR ... 2024-8-30 5:14:25    3           61          7.36e-05        100.00% converged
+T00 ERR ... 2024-8-30 5:14:25 Davidson converged after 3 iterations.
+T00 ERR ... 2024-8-30 5:14:25-----------------------------------
+T00 ERR ... 2024-8-30 5:14:25- Davidson ran for 0.007721046secs.
+T00 ERR ... 2024-8-30 5:14:25-----------------------------------
+T00 ERR ... 2024-8-30 5:14:25 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
-T00 ERR ...   T =    1 Omega = +11.665683099748 eV  lamdba = +106.29 nm <FT> = +23.0868 <K_d> = -11.4212
+T00 ERR ...   T =    1 Omega = +11.665683099747 eV  lamdba = +106.29 nm <FT> = +23.0868 <K_d> = -11.4212
 T00 ERR ...
 T00 ERR ...   T =    2 Omega = +11.774993919837 eV  lamdba = +105.31 nm <FT> = +23.0191 <K_d> = -11.2441
 T00 ERR ...
@@ -3592,21 +3606,21 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:14 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-8-28 20:19:14 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-8-30 5:14:26 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-8-30 5:14:26 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-8-30 5:14:26 CG: #iterations: 6, estimated error: 2.1616342707e-05
 

 

 

@@ -3668,12 +3683,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:14 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 ... 2024-8-28 20:19:14 Evaluating staticregion 2
-T00 ERR ... 2024-8-28 20:19:14 Writing checkpoint to checkpoint_iter_1.hdf5
+T00 ERR ... 2024-8-30 5:14:26 Evaluating staticregion 2
+T00 ERR ... 2024-8-30 5:14:26 Writing checkpoint to checkpoint_iter_1.hdf5
 

 

 

@@ -3683,35 +3697,27 @@ 
QMMM calculations
 
 T00 ERR ...  Region:qmregion 0 is not converged deltaE=-39.73212931 RMS Dmat=0.5787798587 MaxDmat=6.406590116
-T00 ERR ... 2024-8-28 20:19:14 Region:polarregion 1 is not converged deltaE=0.001029655844
-T00 ERR ... 2024-8-28 20:19:14 --Total Energy all regions -39.73109965
-T00 ERR ... 2024-8-28 20:19:14 --Inter Region SCF Iteration 2 of 50
-T00 ERR ... 2024-8-28 20:19:14 Evaluating qmregion 0
-T00 ERR ... 2024-8-28 20:19:14 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-8-28 20:19:14 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-8-30 5:14:26 Region:polarregion 1 is not converged deltaE=0.001029655844
+T00 ERR ... 2024-8-30 5:14:26 --Total Energy all regions -39.73109965
+T00 ERR ... 2024-8-30 5:14:26 --Inter Region SCF Iteration 2 of 50
+T00 ERR ... 2024-8-30 5:14:26 Evaluating qmregion 0
+T00 ERR ... 2024-8-30 5:14:26 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-8-30 5:14:26 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-8-28 20:19:14 Using 2 threads
-T00 ERR ... 2024-8-28 20:19:14 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-8-30 5:14:26 Using 2 threads
+T00 ERR ... 2024-8-30 5:14:26 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 ... 2024-8-28 20:19:14 Loaded DFT Basis Set 3-21G with 17 functions
-

-
-

-

-

-

-
-
-T00 ERR ... 2024-8-28 20:19:14 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-8-28 20:19:14 Total number of electrons: 10
-T00 ERR ... 2024-8-28 20:19:14 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-8-28 20:19:14 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-8-28 20:19:14 Convergence Options:
+T00 ERR ... 2024-8-30 5:14:26 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-8-30 5:14:26 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-8-30 5:14:26 Total number of electrons: 10
+T00 ERR ... 2024-8-30 5:14:26 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-8-30 5:14:26 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-8-30 5:14:26 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -3721,10 +3727,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:15 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-28 20:19:15 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-8-28 20:19:15 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-8-30 5:14:26 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-30 5:14:26 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-8-30 5:14:26 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-8-30 5:14:26 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-30 5:14:26 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-30 5:14:26 Calculating atom density for C
 

 

 

@@ -3796,9 +3805,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:15 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-8-28 20:19:15 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-28 20:19:15 Calculating atom density for C
+T00 ERR ... 2024-8-30 5:14:27 Calculating atom density for H
 

 

 

@@ -3807,19 +3814,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:15 Calculating atom density for H
-

-
-

-

-

-

-
-
-T00 ERR ... 2024-8-28 20:19:15 STARTING SCF cycle
+T00 ERR ... 2024-8-30 5:14:27 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:15 Iteration 1 of 100
+T00 ERR ... 2024-8-30 5:14:27 Iteration 1 of 100
 

 

 

@@ -3828,11 +3826,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:15 Total Energy -40.14677432
-T00 ERR ... 2024-8-28 20:19:15 DIIs error 0.219658442692
-T00 ERR ... 2024-8-28 20:19:15 Delta Etot 0
+T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.14677432
+T00 ERR ... 2024-8-30 5:14:27 DIIs error 0.219658442692
+T00 ERR ... 2024-8-30 5:14:27 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:15 Iteration 2 of 100
+T00 ERR ... 2024-8-30 5:14:27 Iteration 2 of 100
 

 
 

@@ -3841,11 +3839,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.1826940559
-T00 ERR ... 2024-8-28 20:19:16 DIIs error 0.128764565669
-T00 ERR ... 2024-8-28 20:19:16 Delta Etot -0.0359197359127
+T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.1826940559
+T00 ERR ... 2024-8-30 5:14:27 DIIs error 0.128764565669
+T00 ERR ... 2024-8-30 5:14:27 Delta Etot -0.0359197359127
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:16 Iteration 3 of 100
+T00 ERR ... 2024-8-30 5:14:27 Iteration 3 of 100
 

 
 

@@ -3854,11 +3852,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.1991688244
-T00 ERR ... 2024-8-28 20:19:16 DIIs error 0.079338018363
-T00 ERR ... 2024-8-28 20:19:16 Delta Etot -0.0164747684455
+T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.1991688244
+T00 ERR ... 2024-8-30 5:14:27 DIIs error 0.079338018363
+T00 ERR ... 2024-8-30 5:14:27 Delta Etot -0.0164747684455
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:16 Iteration 4 of 100
+T00 ERR ... 2024-8-30 5:14:27 Iteration 4 of 100
 

 
 

@@ -3867,11 +3865,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.2298305277
-T00 ERR ... 2024-8-28 20:19:16 DIIs error 0.0296198858708
-T00 ERR ... 2024-8-28 20:19:16 Delta Etot -0.030661703319
+T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.2298305277
+T00 ERR ... 2024-8-30 5:14:27 DIIs error 0.0296198858708
+T00 ERR ... 2024-8-30 5:14:27 Delta Etot -0.0306617033189
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:16 Iteration 5 of 100
+T00 ERR ... 2024-8-30 5:14:27 Iteration 5 of 100
 

 
 

@@ -3880,11 +3878,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.2297226299
-T00 ERR ... 2024-8-28 20:19:16 DIIs error 0.0311999755746
-T00 ERR ... 2024-8-28 20:19:16 Delta Etot 0.000107897781817
+T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.2297226299
+T00 ERR ... 2024-8-30 5:14:27 DIIs error 0.0311999755746
+T00 ERR ... 2024-8-30 5:14:27 Delta Etot 0.000107897781845
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:16 Iteration 6 of 100
+T00 ERR ... 2024-8-30 5:14:27 Iteration 6 of 100
 

 
 

@@ -3893,11 +3891,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.232074057
-T00 ERR ... 2024-8-28 20:19:16 DIIs error 0.000319005894063
-T00 ERR ... 2024-8-28 20:19:16 Delta Etot -0.00235142707844
+T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.232074057
+T00 ERR ... 2024-8-30 5:14:27 DIIs error 0.000319005894143
+T00 ERR ... 2024-8-30 5:14:27 Delta Etot -0.00235142707853
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:16 Iteration 7 of 100
+T00 ERR ... 2024-8-30 5:14:27 Iteration 7 of 100
 

 
 

@@ -3906,11 +3904,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.2320743119
-T00 ERR ... 2024-8-28 20:19:16 DIIs error 2.0804224395e-05
-T00 ERR ... 2024-8-28 20:19:16 Delta Etot -2.54917495113e-07
+T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.2320743119
+T00 ERR ... 2024-8-30 5:14:27 DIIs error 2.08042244306e-05
+T00 ERR ... 2024-8-30 5:14:27 Delta Etot -2.54917445375e-07
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:16 Iteration 8 of 100
+T00 ERR ... 2024-8-30 5:14:27 Iteration 8 of 100
 

 
 

@@ -3919,11 +3917,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.2320743122
-T00 ERR ... 2024-8-28 20:19:16 DIIs error 1.08535260556e-05
-T00 ERR ... 2024-8-28 20:19:16 Delta Etot -2.54985366155e-10
+T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.2320743122
+T00 ERR ... 2024-8-30 5:14:27 DIIs error 1.08535260934e-05
+T00 ERR ... 2024-8-30 5:14:27 Delta Etot -2.55013787864e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:16 Iteration 9 of 100
+T00 ERR ... 2024-8-30 5:14:27 Iteration 9 of 100
 

 
 

@@ -3932,11 +3930,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.2320743126
-T00 ERR ... 2024-8-28 20:19:16 DIIs error 3.02455660219e-06
-T00 ERR ... 2024-8-28 20:19:16 Delta Etot -4.09215772379e-10
+T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.2320743126
+T00 ERR ... 2024-8-30 5:14:27 DIIs error 3.02455670193e-06
+T00 ERR ... 2024-8-30 5:14:27 Delta Etot -4.09215772379e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:16 Iteration 10 of 100
+T00 ERR ... 2024-8-30 5:14:27 Iteration 10 of 100
 

 
 

@@ -3945,11 +3943,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.2320743126
-T00 ERR ... 2024-8-28 20:19:16 DIIs error 8.29597252827e-07
-T00 ERR ... 2024-8-28 20:19:16 Delta Etot -3.26707549902e-11
+T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.2320743126
+T00 ERR ... 2024-8-30 5:14:27 DIIs error 8.29597291794e-07
+T00 ERR ... 2024-8-30 5:14:27 Delta Etot -3.26778604176e-11
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:16 Iteration 11 of 100
+T00 ERR ... 2024-8-30 5:14:27 Iteration 11 of 100
 

 
 

@@ -3958,13 +3956,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.2320743126
-T00 ERR ... 2024-8-28 20:19:16 DIIs error 1.36677982165e-09
-T00 ERR ... 2024-8-28 20:19:16 Delta Etot -2.65742983174e-12
-T00 ERR ... 2024-8-28 20:19:16 Total Energy has converged to -2.65742983e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36677982e-09
-T00 ERR ... 2024-8-28 20:19:16 Final Single Point Energy -40.2320743126 Ha
-T00 ERR ... 2024-8-28 20:19:16 Final Local Exc contribution -5.1843025672 Ha
-T00 ERR ... 2024-8-28 20:19:16 Final Non Local Ex contribution -1.63926814108 Ha
+T00 ERR ... 2024-8-30 5:14:28 Total Energy -40.2320743126
+T00 ERR ... 2024-8-30 5:14:28 DIIs error 1.36678994349e-09
+T00 ERR ... 2024-8-30 5:14:28 Delta Etot -2.6147972676e-12
+T00 ERR ... 2024-8-30 5:14:28 Total Energy has converged to -2.61479727e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36678994e-09
+T00 ERR ... 2024-8-30 5:14:28 Final Single Point Energy -40.2320743126 Ha
+T00 ERR ... 2024-8-30 5:14:28 Final Local Exc contribution -5.1843025672 Ha
+T00 ERR ... 2024-8-30 5:14:28 Final Non Local Ex contribution -1.63926814108 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1480530314
@@ -3984,17 +3982,17 @@ 
QMMM calculations
@@ -4029,10 +4031,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:16 Filled Auxbasis of size 104
-T00 ERR ... 2024-8-28 20:19:16 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-8-28 20:19:16 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-8-28 20:19:16 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-30 5:14:28 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-8-30 5:14:28 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-8-30 5:14:28 Calculated Hartree exchange contribution
+T00 ERR ... 2024-8-30 5:14:28 Scissor shifting DFT energies by: 0 Hrt
 

 

 

@@ -4041,10 +4043,6 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:16 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-8-28 20:19:16 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-8-28 20:19:16 Calculated Hartree exchange contribution
-T00 ERR ... 2024-8-28 20:19:16 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
@@ -4064,8 +4062,8 @@ 
QMMM calculations
-

-

-

-
-
-T00 ERR ... 2024-8-28 20:19:16    3           61         3.27e-05        100.00% converged
-T00 ERR ... 2024-8-28 20:19:16 Davidson converged after 3 iterations.
-T00 ERR ... 2024-8-28 20:19:16-----------------------------------
-T00 ERR ... 2024-8-28 20:19:16- Davidson ran for 0.008831029secs.
-T00 ERR ... 2024-8-28 20:19:16-----------------------------------
-T00 ERR ... 2024-8-28 20:19:16 Solved BSE for singlets
+T00 ERR ... 2024-8-30 5:14:28 Setup Full singlet hamiltonian
+T00 ERR ... 2024-8-30 5:14:28 Davidson Solver using 2 threads.
+T00 ERR ... 2024-8-30 5:14:28 Tolerance : 0.0001
+T00 ERR ... 2024-8-30 5:14:28 DPR Correction
+T00 ERR ... 2024-8-30 5:14:28 Matrix size : 120x120
+T00 ERR ... 2024-8-30 5:14:28 iter      Search Space    Norm
+T00 ERR ... 2024-8-30 5:14:28    0           20          1.28e-01         0.00% converged
+T00 ERR ... 2024-8-30 5:14:28    1           35          1.29e-02         0.00% converged
+T00 ERR ... 2024-8-30 5:14:28    2           50          9.29e-04        40.00% converged
+T00 ERR ... 2024-8-30 5:14:28    3           61          3.27e-05        100.00% converged
+T00 ERR ... 2024-8-30 5:14:28 Davidson converged after 3 iterations.
+T00 ERR ... 2024-8-30 5:14:28-----------------------------------
+T00 ERR ... 2024-8-30 5:14:28- Davidson ran for 0.008201092secs.
+T00 ERR ... 2024-8-30 5:14:28-----------------------------------
+T00 ERR ... 2024-8-30 5:14:28 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.853532391813 eV  lamdba = +89.51 nm <FT> = +21.2270 <K_x> = +1.0021 <K_d> = -8.3756
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5199 dy = +0.4558 dz = -0.3451 |d|^2 = +0.5971 f = +0.2027
 T00 ERR ...            HOMO-0   -> LUMO+0    : 99.0%
 T00 ERR ...
-T00 ERR ...   S =    2 Omega = +13.911334530854 eV  lamdba = +89.14 nm <FT> = +21.2962 <K_x> = +1.0487 <K_d> = -8.4336
+T00 ERR ...   S =    2 Omega = +13.911334530855 eV  lamdba = +89.14 nm <FT> = +21.2962 <K_x> = +1.0487 <K_d> = -8.4336
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.2448 dy = -0.6230 dz = -0.4810 |d|^2 = +0.6795 f = +0.2316
 T00 ERR ...            HOMO-1   -> LUMO+0    : 97.6%
 T00 ERR ...
@@ -4164,15 +4154,15 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:17 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-8-28 20:19:17 Starting Solving for classical polarization with 1380 degrees of freedom.
-

-

-

-

-

-

-
-
-T00 ERR ... 2024-8-28 20:19:17 CG: #iterations: 6, estimated error: 2.17453665036e-05
+T00 ERR ... 2024-8-30 5:14:28 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-8-30 5:14:28 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-8-30 5:14:28 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 ... 2024-8-28 20:19:17 Evaluating staticregion 2
-T00 ERR ... 2024-8-28 20:19:17 Writing checkpoint to checkpoint_iter_2.hdf5
+T00 ERR ... 2024-8-30 5:14:28 Evaluating staticregion 2
+T00 ERR ... 2024-8-30 5:14:28 Writing checkpoint to checkpoint_iter_2.hdf5
 

 

 

@@ -4225,35 +4207,27 @@ 
QMMM calculations
 
 T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.009162925927 RMS Dmat=0.03746356495 MaxDmat=0.1802321855
-T00 ERR ... 2024-8-28 20:19:17 Region:polarregion 1 is not converged deltaE=0.0004121748193
-T00 ERR ... 2024-8-28 20:19:17 --Total Energy all regions -39.72152455
-T00 ERR ... 2024-8-28 20:19:17 --Inter Region SCF Iteration 3 of 50
-T00 ERR ... 2024-8-28 20:19:17 Evaluating qmregion 0
-T00 ERR ... 2024-8-28 20:19:17 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-8-28 20:19:17 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-8-30 5:14:28 Region:polarregion 1 is not converged deltaE=0.0004121748193
+T00 ERR ... 2024-8-30 5:14:28 --Total Energy all regions -39.72152455
+T00 ERR ... 2024-8-30 5:14:28 --Inter Region SCF Iteration 3 of 50
+T00 ERR ... 2024-8-30 5:14:28 Evaluating qmregion 0
+T00 ERR ... 2024-8-30 5:14:28 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-8-30 5:14:28 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-8-28 20:19:17 Using 2 threads
-T00 ERR ... 2024-8-28 20:19:17 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-8-30 5:14:28 Using 2 threads
+T00 ERR ... 2024-8-30 5:14:28 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 ... 2024-8-28 20:19:17 Loaded DFT Basis Set 3-21G with 17 functions
-

-

-

-

-

-

-
-
-T00 ERR ... 2024-8-28 20:19:17 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-8-28 20:19:17 Total number of electrons: 10
-T00 ERR ... 2024-8-28 20:19:17 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-8-28 20:19:17 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-8-28 20:19:17 Convergence Options:
+T00 ERR ... 2024-8-30 5:14:28 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-8-30 5:14:28 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-8-30 5:14:28 Total number of electrons: 10
+T00 ERR ... 2024-8-30 5:14:28 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-8-30 5:14:28 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-8-30 5:14:28 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -4263,10 +4237,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:17 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-28 20:19:17 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-8-28 20:19:17 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-8-30 5:14:28 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-30 5:14:28 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-8-30 5:14:28 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-8-30 5:14:28 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-30 5:14:28 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-30 5:14:28 Calculating atom density for C
 

 

 

@@ -4338,9 +4315,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:17 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-8-28 20:19:17 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-28 20:19:17 Calculating atom density for C
+T00 ERR ... 2024-8-30 5:14:29 Calculating atom density for H
 

 

 

@@ -4349,19 +4324,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:18 Calculating atom density for H
-

-
-

-

-

-

-
-
-T00 ERR ... 2024-8-28 20:19:18 STARTING SCF cycle
+T00 ERR ... 2024-8-30 5:14:29 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:18 Iteration 1 of 100
+T00 ERR ... 2024-8-30 5:14:29 Iteration 1 of 100
 

 

 

@@ -4370,11 +4336,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:18 Total Energy -40.1461104361
-T00 ERR ... 2024-8-28 20:19:18 DIIs error 0.219657090107
-T00 ERR ... 2024-8-28 20:19:18 Delta Etot 0
+T00 ERR ... 2024-8-30 5:14:29 Total Energy -40.1461104361
+T00 ERR ... 2024-8-30 5:14:29 DIIs error 0.219657090107
+T00 ERR ... 2024-8-30 5:14:29 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:18 Iteration 2 of 100
+T00 ERR ... 2024-8-30 5:14:29 Iteration 2 of 100
 

 
 

@@ -4383,11 +4349,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:18 Total Energy -40.1820291538
-T00 ERR ... 2024-8-28 20:19:18 DIIs error 0.128764191557
-T00 ERR ... 2024-8-28 20:19:18 Delta Etot -0.0359187177227
+T00 ERR ... 2024-8-30 5:14:29 Total Energy -40.1820291538
+T00 ERR ... 2024-8-30 5:14:29 DIIs error 0.128764191557
+T00 ERR ... 2024-8-30 5:14:29 Delta Etot -0.0359187177227
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:18 Iteration 3 of 100
+T00 ERR ... 2024-8-30 5:14:29 Iteration 3 of 100
 

 
 

@@ -4396,11 +4362,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:18 Total Energy -40.1985034856
-T00 ERR ... 2024-8-28 20:19:18 DIIs error 0.0793380177009
-T00 ERR ... 2024-8-28 20:19:18 Delta Etot -0.016474331752
+T00 ERR ... 2024-8-30 5:14:29 Total Energy -40.1985034856
+T00 ERR ... 2024-8-30 5:14:29 DIIs error 0.0793380177009
+T00 ERR ... 2024-8-30 5:14:29 Delta Etot -0.0164743317519
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:18 Iteration 4 of 100
+T00 ERR ... 2024-8-30 5:14:29 Iteration 4 of 100
 

 
 

@@ -4409,11 +4375,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:18 Total Energy -40.2291644176
-T00 ERR ... 2024-8-28 20:19:18 DIIs error 0.0296232169398
-T00 ERR ... 2024-8-28 20:19:18 Delta Etot -0.0306609320061
+T00 ERR ... 2024-8-30 5:14:29 Total Energy -40.2291644176
+T00 ERR ... 2024-8-30 5:14:29 DIIs error 0.0296232169398
+T00 ERR ... 2024-8-30 5:14:29 Delta Etot -0.0306609320061
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:18 Iteration 5 of 100
+T00 ERR ... 2024-8-30 5:14:29 Iteration 5 of 100
 

 
 

@@ -4422,11 +4388,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:18 Total Energy -40.2290565164
-T00 ERR ... 2024-8-28 20:19:18 DIIs error 0.0312032228138
-T00 ERR ... 2024-8-28 20:19:18 Delta Etot 0.000107901128779
+T00 ERR ... 2024-8-30 5:14:29 Total Energy -40.2290565164
+T00 ERR ... 2024-8-30 5:14:29 DIIs error 0.0312032228138
+T00 ERR ... 2024-8-30 5:14:29 Delta Etot 0.000107901128757
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:18 Iteration 6 of 100
+T00 ERR ... 2024-8-30 5:14:29 Iteration 6 of 100
 

 
 

@@ -4435,11 +4401,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:18 Total Energy -40.2314078768
-T00 ERR ... 2024-8-28 20:19:18 DIIs error 0.000319032567225
-T00 ERR ... 2024-8-28 20:19:18 Delta Etot -0.00235136040769
+T00 ERR ... 2024-8-30 5:14:30 Total Energy -40.2314078768
+T00 ERR ... 2024-8-30 5:14:30 DIIs error 0.000319032567259
+T00 ERR ... 2024-8-30 5:14:30 Delta Etot -0.0023513604077
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:18 Iteration 7 of 100
+T00 ERR ... 2024-8-30 5:14:30 Iteration 7 of 100
 

 
 

@@ -4448,11 +4414,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:18 Total Energy -40.2314081318
-T00 ERR ... 2024-8-28 20:19:18 DIIs error 2.06134472045e-05
-T00 ERR ... 2024-8-28 20:19:18 Delta Etot -2.54969258151e-07
+T00 ERR ... 2024-8-30 5:14:30 Total Energy -40.2314081318
+T00 ERR ... 2024-8-30 5:14:30 DIIs error 2.06134472093e-05
+T00 ERR ... 2024-8-30 5:14:30 Delta Etot -2.5496915157e-07
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:18 Iteration 8 of 100
+T00 ERR ... 2024-8-30 5:14:30 Iteration 8 of 100
 

 
 

@@ -4461,11 +4427,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:18 Total Energy -40.2314081321
-T00 ERR ... 2024-8-28 20:19:18 DIIs error 1.08375740508e-05
-T00 ERR ... 2024-8-28 20:19:18 Delta Etot -2.48583376106e-10
+T00 ERR ... 2024-8-30 5:14:30 Total Energy -40.2314081321
+T00 ERR ... 2024-8-30 5:14:30 DIIs error 1.08375740431e-05
+T00 ERR ... 2024-8-30 5:14:30 Delta Etot -2.48675746661e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:18 Iteration 9 of 100
+T00 ERR ... 2024-8-30 5:14:30 Iteration 9 of 100
 

 
 

@@ -4474,11 +4440,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:19 Total Energy -40.2314081325
-T00 ERR ... 2024-8-28 20:19:19 DIIs error 3.25965792544e-06
-T00 ERR ... 2024-8-28 20:19:19 Delta Etot -3.98770794163e-10
+T00 ERR ... 2024-8-30 5:14:30 Total Energy -40.2314081325
+T00 ERR ... 2024-8-30 5:14:30 DIIs error 3.25965791268e-06
+T00 ERR ... 2024-8-30 5:14:30 Delta Etot -3.98728161599e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:19 Iteration 10 of 100
+T00 ERR ... 2024-8-30 5:14:30 Iteration 10 of 100
 

 
 

@@ -4487,11 +4453,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:19 Total Energy -40.2314081325
-T00 ERR ... 2024-8-28 20:19:19 DIIs error 8.88688273995e-07
-T00 ERR ... 2024-8-28 20:19:19 Delta Etot -3.90940613215e-11
+T00 ERR ... 2024-8-30 5:14:30 Total Energy -40.2314081325
+T00 ERR ... 2024-8-30 5:14:30 DIIs error 8.88688268585e-07
+T00 ERR ... 2024-8-30 5:14:30 Delta Etot -3.91366938857e-11
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:19 Iteration 11 of 100
+T00 ERR ... 2024-8-30 5:14:30 Iteration 11 of 100
 

 
 

@@ -4500,13 +4466,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:19 Total Energy -40.2314081325
-T00 ERR ... 2024-8-28 20:19:19 DIIs error 1.37597758626e-09
-T00 ERR ... 2024-8-28 20:19:19 Delta Etot -2.88480350719e-12
-T00 ERR ... 2024-8-28 20:19:19 Total Energy has converged to -2.88480351e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37597759e-09
-T00 ERR ... 2024-8-28 20:19:19 Final Single Point Energy -40.2314081325 Ha
-T00 ERR ... 2024-8-28 20:19:19 Final Local Exc contribution -5.18429843973 Ha
-T00 ERR ... 2024-8-28 20:19:19 Final Non Local Ex contribution -1.63926687355 Ha
+T00 ERR ... 2024-8-30 5:14:30 Total Energy -40.2314081325
+T00 ERR ... 2024-8-30 5:14:30 DIIs error 1.37596630505e-09
+T00 ERR ... 2024-8-30 5:14:30 Delta Etot -2.85638179776e-12
+T00 ERR ... 2024-8-30 5:14:30 Total Energy has converged to -2.8563818e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37596631e-09
+T00 ERR ... 2024-8-30 5:14:30 Final Single Point Energy -40.2314081325 Ha
+T00 ERR ... 2024-8-30 5:14:30 Final Local Exc contribution -5.18429843973 Ha
+T00 ERR ... 2024-8-30 5:14:30 Final Non Local Ex contribution -1.63926687355 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479923570
@@ -4526,25 +4492,17 @@ 
QMMM calculations
-

-

-

-
-
-T00 ERR ... 2024-8-28 20:19:19 RPA level range [0:16]
-T00 ERR ... 2024-8-28 20:19:19 GW  level range [0:16]
-T00 ERR ... 2024-8-28 20:19:19 BSE level range occ[0:4]  virt[5:16]
+T00 ERR ... 2024-8-30 5:14:30 DFT calculation took 1.810272663 seconds.
+T00 ERR ... 2024-8-30 5:14:30 RPA level range [0:16]
+T00 ERR ... 2024-8-30 5:14:30 GW  level range [0:16]
+T00 ERR ... 2024-8-30 5:14:30 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2024-8-28 20:19:19 BSE Hamiltonian has size 120x120
+T00 ERR ... 2024-8-30 5:14:30 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
@@ -4559,22 +4517,30 @@ 
QMMM calculations
+

+

+

+
+
+T00 ERR ... 2024-8-30 5:14:30 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2024-8-30 5:14:30 Filled DFT Basis of size 17
+T00 ERR ... 2024-8-30 5:14:30 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2024-8-30 5:14:30 Filled Auxbasis of size 104
+T00 ERR ... 2024-8-30 5:14:30 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-30 5:14:30 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-30 5:14:30 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -4583,10 +4549,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:19 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-8-28 20:19:19 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-8-28 20:19:19 Calculated Hartree exchange contribution
-T00 ERR ... 2024-8-28 20:19:19 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-8-30 5:14:30 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-8-30 5:14:30 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-8-30 5:14:30 Calculated Hartree exchange contribution
+T00 ERR ... 2024-8-30 5:14:30 Scissor shifting DFT energies by: 0 Hrt
 

 

 

@@ -4614,8 +4580,8 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:19 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-8-30 5:14:30 Evaluating interaction between polarregion 1 and staticregion 2
 

 

 

@@ -4751,13 +4717,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:19 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-8-28 20:19:19 CG: #iterations: 5, estimated error: 3.94306387924e-05
+T00 ERR ... 2024-8-30 5:14:30 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-8-30 5:14:30 CG: #iterations: 5, estimated error: 3.94306387927e-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 ... 2024-8-28 20:19:19 Evaluating staticregion 2
-T00 ERR ... 2024-8-28 20:19:19 Writing checkpoint to checkpoint_iter_3.hdf5
+T00 ERR ... 2024-8-30 5:14:30 Evaluating staticregion 2
+T00 ERR ... 2024-8-30 5:14:30 Writing checkpoint to checkpoint_iter_3.hdf5
 

 

 

@@ -4767,15 +4733,15 @@ 
QMMM calculations
 
 T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.0003293138318 RMS Dmat=0.01422268073 MaxDmat=0.07846303153
-T00 ERR ... 2024-8-28 20:19:19 Region:polarregion 1 is not converged deltaE=0.000159912238
-T00 ERR ... 2024-8-28 20:19:19 --Total Energy all regions -39.72103533
-T00 ERR ... 2024-8-28 20:19:19 --Inter Region SCF Iteration 4 of 50
-T00 ERR ... 2024-8-28 20:19:19 Evaluating qmregion 0
-T00 ERR ... 2024-8-28 20:19:19 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-8-28 20:19:19 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-8-30 5:14:31 Region:polarregion 1 is not converged deltaE=0.000159912238
+T00 ERR ... 2024-8-30 5:14:31 --Total Energy all regions -39.72103533
+T00 ERR ... 2024-8-30 5:14:31 --Inter Region SCF Iteration 4 of 50
+T00 ERR ... 2024-8-30 5:14:31 Evaluating qmregion 0
+T00 ERR ... 2024-8-30 5:14:31 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-8-30 5:14:31 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-8-28 20:19:19 Using 2 threads
-T00 ERR ... 2024-8-28 20:19:19 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-8-30 5:14:31 Using 2 threads
+T00 ERR ... 2024-8-30 5:14:31 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
@@ -4790,12 +4756,12 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:19 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-8-28 20:19:19 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-8-28 20:19:19 Total number of electrons: 10
-T00 ERR ... 2024-8-28 20:19:19 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-8-28 20:19:19 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-8-28 20:19:19 Convergence Options:
+T00 ERR ... 2024-8-30 5:14:31 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-8-30 5:14:31 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-8-30 5:14:31 Total number of electrons: 10
+T00 ERR ... 2024-8-30 5:14:31 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-8-30 5:14:31 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-8-30 5:14:31 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -4805,10 +4771,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:19 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-28 20:19:19 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-8-28 20:19:19 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-8-30 5:14:31 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-30 5:14:31 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-8-30 5:14:31 Using hybrid functional with alpha=0.25
 

 

 

@@ -4880,9 +4846,9 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:19 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-8-28 20:19:19 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-28 20:19:19 Calculating atom density for C
+T00 ERR ... 2024-8-30 5:14:31 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-30 5:14:31 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-30 5:14:31 Calculating atom density for C
 

 
 

@@ -4891,7 +4857,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:20 Calculating atom density for H
+T00 ERR ... 2024-8-30 5:14:31 Calculating atom density for H
 

 
 

@@ -4900,10 +4866,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:20 STARTING SCF cycle
+T00 ERR ... 2024-8-30 5:14:31 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:20 Iteration 1 of 100
+T00 ERR ... 2024-8-30 5:14:31 Iteration 1 of 100
 

 
 

@@ -4912,11 +4878,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:20 Total Energy -40.1458598207
-T00 ERR ... 2024-8-28 20:19:20 DIIs error 0.219656742681
-T00 ERR ... 2024-8-28 20:19:20 Delta Etot 0
+T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.1458598207
+T00 ERR ... 2024-8-30 5:14:32 DIIs error 0.219656742681
+T00 ERR ... 2024-8-30 5:14:32 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:20 Iteration 2 of 100
+T00 ERR ... 2024-8-30 5:14:32 Iteration 2 of 100
 

 
 

@@ -4925,11 +4891,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:20 Total Energy -40.18177831
-T00 ERR ... 2024-8-28 20:19:20 DIIs error 0.128764129509
-T00 ERR ... 2024-8-28 20:19:20 Delta Etot -0.0359184893321
+T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.18177831
+T00 ERR ... 2024-8-30 5:14:32 DIIs error 0.128764129509
+T00 ERR ... 2024-8-30 5:14:32 Delta Etot -0.0359184893321
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:20 Iteration 3 of 100
+T00 ERR ... 2024-8-30 5:14:32 Iteration 3 of 100
 

 
 

@@ -4938,11 +4904,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:20 Total Energy -40.1982525566
-T00 ERR ... 2024-8-28 20:19:20 DIIs error 0.0793380371981
-T00 ERR ... 2024-8-28 20:19:20 Delta Etot -0.0164742465678
+T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.1982525566
+T00 ERR ... 2024-8-30 5:14:32 DIIs error 0.0793380371981
+T00 ERR ... 2024-8-30 5:14:32 Delta Etot -0.0164742465678
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:20 Iteration 4 of 100
+T00 ERR ... 2024-8-30 5:14:32 Iteration 4 of 100
 

 
 

@@ -4951,11 +4917,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:21 Total Energy -40.2289133259
-T00 ERR ... 2024-8-28 20:19:21 DIIs error 0.0296216588801
-T00 ERR ... 2024-8-28 20:19:21 Delta Etot -0.0306607692472
+T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.2289133259
+T00 ERR ... 2024-8-30 5:14:32 DIIs error 0.0296216588801
+T00 ERR ... 2024-8-30 5:14:32 Delta Etot -0.0306607692472
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:21 Iteration 5 of 100
+T00 ERR ... 2024-8-30 5:14:32 Iteration 5 of 100
 

 
 

@@ -4964,11 +4930,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:21 Total Energy -40.2288054327
-T00 ERR ... 2024-8-28 20:19:21 DIIs error 0.0312016728405
-T00 ERR ... 2024-8-28 20:19:21 Delta Etot 0.000107893193857
+T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.2288054327
+T00 ERR ... 2024-8-30 5:14:32 DIIs error 0.0312016728405
+T00 ERR ... 2024-8-30 5:14:32 Delta Etot 0.000107893193828
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:21 Iteration 6 of 100
+T00 ERR ... 2024-8-30 5:14:32 Iteration 6 of 100
 

 
 

@@ -4977,11 +4943,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:21 Total Energy -40.2311567742
-T00 ERR ... 2024-8-28 20:19:21 DIIs error 0.000318998771154
-T00 ERR ... 2024-8-28 20:19:21 Delta Etot -0.00235134156111
+T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.2311567742
+T00 ERR ... 2024-8-30 5:14:32 DIIs error 0.00031899877112
+T00 ERR ... 2024-8-30 5:14:32 Delta Etot -0.00235134156111
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:21 Iteration 7 of 100
+T00 ERR ... 2024-8-30 5:14:32 Iteration 7 of 100
 

 
 

@@ -4990,11 +4956,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:21 Total Energy -40.2311570292
-T00 ERR ... 2024-8-28 20:19:21 DIIs error 2.05176369851e-05
-T00 ERR ... 2024-8-28 20:19:21 Delta Etot -2.54942136735e-07
+T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.2311570292
+T00 ERR ... 2024-8-30 5:14:32 DIIs error 2.05176369571e-05
+T00 ERR ... 2024-8-30 5:14:32 Delta Etot -2.54942108313e-07
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:21 Iteration 8 of 100
+T00 ERR ... 2024-8-30 5:14:32 Iteration 8 of 100
 

 
 

@@ -5003,11 +4969,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:21 Total Energy -40.2311570294
-T00 ERR ... 2024-8-28 20:19:21 DIIs error 1.0828860256e-05
-T00 ERR ... 2024-8-28 20:19:21 Delta Etot -2.45805154009e-10
+T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.2311570294
+T00 ERR ... 2024-8-30 5:14:32 DIIs error 1.08288602213e-05
+T00 ERR ... 2024-8-30 5:14:32 Delta Etot -2.4574831059e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:21 Iteration 9 of 100
+T00 ERR ... 2024-8-30 5:14:32 Iteration 9 of 100
 

 
 

@@ -5016,11 +4982,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:21 Total Energy -40.2311570298
-T00 ERR ... 2024-8-28 20:19:21 DIIs error 3.38123575572e-06
-T00 ERR ... 2024-8-28 20:19:21 Delta Etot -3.93548305055e-10
+T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.2311570298
+T00 ERR ... 2024-8-30 5:14:32 DIIs error 3.38123567412e-06
+T00 ERR ... 2024-8-30 5:14:32 Delta Etot -3.93583832192e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:21 Iteration 10 of 100
+T00 ERR ... 2024-8-30 5:14:32 Iteration 10 of 100
 

 
 

@@ -5029,11 +4995,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:21 Total Energy -40.2311570298
-T00 ERR ... 2024-8-28 20:19:21 DIIs error 9.0155881009e-07
-T00 ERR ... 2024-8-28 20:19:21 Delta Etot -4.23199253419e-11
+T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.2311570298
+T00 ERR ... 2024-8-30 5:14:32 DIIs error 9.01558786799e-07
+T00 ERR ... 2024-8-30 5:14:32 Delta Etot -4.22915036324e-11
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:21 Iteration 11 of 100
+T00 ERR ... 2024-8-30 5:14:32 Iteration 11 of 100
 

 
 

@@ -5042,13 +5008,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:21 Total Energy -40.2311570298
-T00 ERR ... 2024-8-28 20:19:21 DIIs error 1.371488001e-09
-T00 ERR ... 2024-8-28 20:19:21 Delta Etot -2.92743607133e-12
-T00 ERR ... 2024-8-28 20:19:21 Total Energy has converged to -2.92743607e-12[Ha] after 11 iterations. DIIS error is converged up to 1.371488e-09
-T00 ERR ... 2024-8-28 20:19:21 Final Single Point Energy -40.2311570298 Ha
-T00 ERR ... 2024-8-28 20:19:21 Final Local Exc contribution -5.1842972773 Ha
-T00 ERR ... 2024-8-28 20:19:21 Final Non Local Ex contribution -1.63926650414 Ha
+T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.2311570298
+T00 ERR ... 2024-8-30 5:14:32 DIIs error 1.37149137458e-09
+T00 ERR ... 2024-8-30 5:14:32 Delta Etot -2.92743607133e-12
+T00 ERR ... 2024-8-30 5:14:32 Total Energy has converged to -2.92743607e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37149137e-09
+T00 ERR ... 2024-8-30 5:14:32 Final Single Point Energy -40.2311570298 Ha
+T00 ERR ... 2024-8-30 5:14:32 Final Local Exc contribution -5.1842972773 Ha
+T00 ERR ... 2024-8-30 5:14:32 Final Non Local Ex contribution -1.63926650414 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479683078
@@ -5068,17 +5034,17 @@ 
QMMM calculations
@@ -5112,11 +5075,13 @@ 
QMMM calculations
 
-
-T00 ERR ... 2024-8-28 20:19:21 Filled Auxbasis of size 104
-T00 ERR ... 2024-8-28 20:19:21 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-8-28 20:19:21 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-8-28 20:19:21 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-30 5:14:32 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2024-8-30 5:14:32 Filled DFT Basis of size 17
+T00 ERR ... 2024-8-30 5:14:32 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2024-8-30 5:14:32 Filled Auxbasis of size 104
+T00 ERR ... 2024-8-30 5:14:32 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-30 5:14:32 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-30 5:14:32 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -5125,10 +5090,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:21 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-8-28 20:19:21 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-8-28 20:19:21 Calculated Hartree exchange contribution
-T00 ERR ... 2024-8-28 20:19:21 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-8-30 5:14:32 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-8-30 5:14:32 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-8-30 5:14:32 Calculated Hartree exchange contribution
+T00 ERR ... 2024-8-30 5:14:32 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
@@ -5148,8 +5113,8 @@ 
QMMM calculations
@@ -5186,13 +5151,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:21    2           50         8.66e-04        10.00% converged
-T00 ERR ... 2024-8-28 20:19:21    3           62         2.83e-05        100.00% converged
-T00 ERR ... 2024-8-28 20:19:21 Davidson converged after 3 iterations.
-T00 ERR ... 2024-8-28 20:19:21-----------------------------------
-T00 ERR ... 2024-8-28 20:19:21- Davidson ran for 0.008598699secs.
-T00 ERR ... 2024-8-28 20:19:21-----------------------------------
-T00 ERR ... 2024-8-28 20:19:21 Solved BSE for triplets
+T00 ERR ... 2024-8-30 5:14:33    2           50          8.66e-04        10.00% converged
+T00 ERR ... 2024-8-30 5:14:33    3           62          2.83e-05        100.00% converged
+T00 ERR ... 2024-8-30 5:14:33 Davidson converged after 3 iterations.
+T00 ERR ... 2024-8-30 5:14:33-----------------------------------
+T00 ERR ... 2024-8-30 5:14:33- Davidson ran for 0.008722807secs.
+T00 ERR ... 2024-8-30 5:14:33-----------------------------------
+T00 ERR ... 2024-8-30 5:14:33 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
 T00 ERR ...   T =    1 Omega = +11.596180714271 eV  lamdba = +106.93 nm <FT> = +22.8066 <K_d> = -11.2105
 T00 ERR ...
@@ -5216,36 +5181,36 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:22 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-8-28 20:19:22 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-8-30 5:14:33 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-8-30 5:14:33 Starting Solving for classical polarization with 1380 degrees of freedom.
 

 

 

@@ -5294,12 +5259,12 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:22 CG: #iterations: 5, estimated error: 1.82320981152e-05
+T00 ERR ... 2024-8-30 5:14:33 CG: #iterations: 5, estimated error: 1.8232098115e-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 ... 2024-8-28 20:19:22 Evaluating staticregion 2
-T00 ERR ... 2024-8-28 20:19:22 Writing checkpoint to checkpoint_iter_4.hdf5
+T00 ERR ... 2024-8-30 5:14:33 Evaluating staticregion 2
+T00 ERR ... 2024-8-30 5:14:33 Writing checkpoint to checkpoint_iter_4.hdf5
 

 

 

@@ -5309,22 +5274,22 @@ 
QMMM calculations
 
 T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.0001281011347 RMS Dmat=0.006202998419 MaxDmat=0.03552164256
-T00 ERR ... 2024-8-28 20:19:22 Region:polarregion 1 is not converged deltaE=6.721389319e-05
-T00 ERR ... 2024-8-28 20:19:22 --Total Energy all regions -39.72084001
-T00 ERR ... 2024-8-28 20:19:22 --Inter Region SCF Iteration 5 of 50
-T00 ERR ... 2024-8-28 20:19:22 Evaluating qmregion 0
-T00 ERR ... 2024-8-28 20:19:22 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-8-28 20:19:22 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... 2024-8-30 5:14:33 Region:polarregion 1 is not converged deltaE=6.721389319e-05
+T00 ERR ... 2024-8-30 5:14:33 --Total Energy all regions -39.72084001
+T00 ERR ... 2024-8-30 5:14:33 --Inter Region SCF Iteration 5 of 50
+T00 ERR ... 2024-8-30 5:14:33 Evaluating qmregion 0
+T00 ERR ... 2024-8-30 5:14:33 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-8-30 5:14:33 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-8-28 20:19:22 Using 2 threads
-T00 ERR ... 2024-8-28 20:19:22 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-8-30 5:14:33 Using 2 threads
+T00 ERR ... 2024-8-30 5:14:33 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2024-8-28 20:19:22 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-8-30 5:14:33 Loaded DFT Basis Set 3-21G with 17 functions
 

 
 

@@ -5333,11 +5298,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:22 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-8-28 20:19:22 Total number of electrons: 10
-T00 ERR ... 2024-8-28 20:19:22 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-8-28 20:19:22 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-8-28 20:19:22 Convergence Options:
+T00 ERR ... 2024-8-30 5:14:33 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-8-30 5:14:33 Total number of electrons: 10
+T00 ERR ... 2024-8-30 5:14:33 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-8-30 5:14:33 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-8-30 5:14:33 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -5347,10 +5312,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:22 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-28 20:19:22 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-8-28 20:19:22 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-8-30 5:14:33 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-30 5:14:33 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-8-30 5:14:33 Using hybrid functional with alpha=0.25
 

 

 

@@ -5422,9 +5387,9 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:22 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-8-28 20:19:22 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-28 20:19:22 Calculating atom density for C
+T00 ERR ... 2024-8-30 5:14:33 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-30 5:14:33 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-30 5:14:33 Calculating atom density for C
 

 
 

@@ -5433,7 +5398,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:23 Calculating atom density for H
+T00 ERR ... 2024-8-30 5:14:34 Calculating atom density for H
 

 
 

@@ -5442,10 +5407,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:23 STARTING SCF cycle
+T00 ERR ... 2024-8-30 5:14:34 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:23 Iteration 1 of 100
+T00 ERR ... 2024-8-30 5:14:34 Iteration 1 of 100
 

 
 

@@ -5454,11 +5419,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.1457508062
-T00 ERR ... 2024-8-28 20:19:23 DIIs error 0.219656634866
-T00 ERR ... 2024-8-28 20:19:23 Delta Etot 0
+T00 ERR ... 2024-8-30 5:14:34 Total Energy -40.1457508062
+T00 ERR ... 2024-8-30 5:14:34 DIIs error 0.219656634866
+T00 ERR ... 2024-8-30 5:14:34 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:23 Iteration 2 of 100
+T00 ERR ... 2024-8-30 5:14:34 Iteration 2 of 100
 

 
 

@@ -5467,11 +5432,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.1816692356
-T00 ERR ... 2024-8-28 20:19:23 DIIs error 0.128764122054
-T00 ERR ... 2024-8-28 20:19:23 Delta Etot -0.0359184293979
+T00 ERR ... 2024-8-30 5:14:34 Total Energy -40.1816692356
+T00 ERR ... 2024-8-30 5:14:34 DIIs error 0.128764122054
+T00 ERR ... 2024-8-30 5:14:34 Delta Etot -0.0359184293978
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:23 Iteration 3 of 100
+T00 ERR ... 2024-8-30 5:14:34 Iteration 3 of 100
 

 
 

@@ -5480,11 +5445,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.1981434648
-T00 ERR ... 2024-8-28 20:19:23 DIIs error 0.0793380500478
-T00 ERR ... 2024-8-28 20:19:23 Delta Etot -0.0164742292209
+T00 ERR ... 2024-8-30 5:14:34 Total Energy -40.1981434648
+T00 ERR ... 2024-8-30 5:14:34 DIIs error 0.0793380500478
+T00 ERR ... 2024-8-30 5:14:34 Delta Etot -0.016474229221
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:23 Iteration 4 of 100
+T00 ERR ... 2024-8-30 5:14:34 Iteration 4 of 100
 

 
 

@@ -5493,11 +5458,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.2288041953
-T00 ERR ... 2024-8-28 20:19:23 DIIs error 0.0296202360613
-T00 ERR ... 2024-8-28 20:19:23 Delta Etot -0.0306607304652
+T00 ERR ... 2024-8-30 5:14:34 Total Energy -40.2288041953
+T00 ERR ... 2024-8-30 5:14:34 DIIs error 0.0296202360613
+T00 ERR ... 2024-8-30 5:14:34 Delta Etot -0.0306607304651
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:23 Iteration 5 of 100
+T00 ERR ... 2024-8-30 5:14:34 Iteration 5 of 100
 

 
 

@@ -5506,11 +5471,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.2286963076
-T00 ERR ... 2024-8-28 20:19:23 DIIs error 0.0312002643586
-T00 ERR ... 2024-8-28 20:19:23 Delta Etot 0.00010788767603
+T00 ERR ... 2024-8-30 5:14:34 Total Energy -40.2286963076
+T00 ERR ... 2024-8-30 5:14:34 DIIs error 0.0312002643586
+T00 ERR ... 2024-8-30 5:14:34 Delta Etot 0.000107887676009
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:23 Iteration 6 of 100
+T00 ERR ... 2024-8-30 5:14:34 Iteration 6 of 100
 

 
 

@@ -5519,11 +5484,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.2310476427
-T00 ERR ... 2024-8-28 20:19:23 DIIs error 0.000318973655879
-T00 ERR ... 2024-8-28 20:19:23 Delta Etot -0.00235133507844
+T00 ERR ... 2024-8-30 5:14:34 Total Energy -40.2310476427
+T00 ERR ... 2024-8-30 5:14:34 DIIs error 0.00031897365588
+T00 ERR ... 2024-8-30 5:14:34 Delta Etot -0.00235133507851
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:23 Iteration 7 of 100
+T00 ERR ... 2024-8-30 5:14:34 Iteration 7 of 100
 

 
 

@@ -5532,11 +5497,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.2310478976
-T00 ERR ... 2024-8-28 20:19:23 DIIs error 2.04716167493e-05
-T00 ERR ... 2024-8-28 20:19:23 Delta Etot -2.54919825693e-07
+T00 ERR ... 2024-8-30 5:14:34 Total Energy -40.2310478976
+T00 ERR ... 2024-8-30 5:14:34 DIIs error 2.04716167395e-05
+T00 ERR ... 2024-8-30 5:14:34 Delta Etot -2.54919761744e-07
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:23 Iteration 8 of 100
+T00 ERR ... 2024-8-30 5:14:34 Iteration 8 of 100
 

 
 

@@ -5545,11 +5510,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.2310478978
-T00 ERR ... 2024-8-28 20:19:23 DIIs error 1.08244856343e-05
-T00 ERR ... 2024-8-28 20:19:23 Delta Etot -2.44327225118e-10
+T00 ERR ... 2024-8-30 5:14:35 Total Energy -40.2310478978
+T00 ERR ... 2024-8-30 5:14:35 DIIs error 1.0824485636e-05
+T00 ERR ... 2024-8-30 5:14:35 Delta Etot -2.44298803409e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:23 Iteration 9 of 100
+T00 ERR ... 2024-8-30 5:14:35 Iteration 9 of 100
 

 
 

@@ -5558,11 +5523,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.2310478982
-T00 ERR ... 2024-8-28 20:19:23 DIIs error 3.44413818133e-06
-T00 ERR ... 2024-8-28 20:19:23 Delta Etot -3.90969034925e-10
+T00 ERR ... 2024-8-30 5:14:35 Total Energy -40.2310478982
+T00 ERR ... 2024-8-30 5:14:35 DIIs error 3.44413815711e-06
+T00 ERR ... 2024-8-30 5:14:35 Delta Etot -3.91011667489e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:23 Iteration 10 of 100
+T00 ERR ... 2024-8-30 5:14:35 Iteration 10 of 100
 

 
 

@@ -5571,11 +5536,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.2310478983
-T00 ERR ... 2024-8-28 20:19:23 DIIs error 9.06044450984e-07
-T00 ERR ... 2024-8-28 20:19:23 Delta Etot -4.39399627794e-11
+T00 ERR ... 2024-8-30 5:14:35 Total Energy -40.2310478983
+T00 ERR ... 2024-8-30 5:14:35 DIIs error 9.06044458956e-07
+T00 ERR ... 2024-8-30 5:14:35 Delta Etot -4.38973302153e-11
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:23 Iteration 11 of 100
+T00 ERR ... 2024-8-30 5:14:35 Iteration 11 of 100
 

 
 

@@ -5584,13 +5549,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:24 Total Energy -40.2310478983
-T00 ERR ... 2024-8-28 20:19:24 DIIs error 1.36761559294e-09
-T00 ERR ... 2024-8-28 20:19:24 Delta Etot -2.98427949019e-12
-T00 ERR ... 2024-8-28 20:19:24 Total Energy has converged to -2.98427949e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36761559e-09
-T00 ERR ... 2024-8-28 20:19:24 Final Single Point Energy -40.2310478983 Ha
-T00 ERR ... 2024-8-28 20:19:24 Final Local Exc contribution -5.18429688777 Ha
-T00 ERR ... 2024-8-28 20:19:24 Final Non Local Ex contribution -1.6392663765 Ha
+T00 ERR ... 2024-8-30 5:14:35 Total Energy -40.2310478983
+T00 ERR ... 2024-8-30 5:14:35 DIIs error 1.36763162238e-09
+T00 ERR ... 2024-8-30 5:14:35 Delta Etot -3.07665004584e-12
+T00 ERR ... 2024-8-30 5:14:35 Total Energy has converged to -3.07665005e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36763162e-09
+T00 ERR ... 2024-8-30 5:14:35 Final Single Point Energy -40.2310478983 Ha
+T00 ERR ... 2024-8-30 5:14:35 Final Local Exc contribution -5.18429688777 Ha
+T00 ERR ... 2024-8-30 5:14:35 Final Non Local Ex contribution -1.6392663765 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479575567
@@ -5610,17 +5575,17 @@ 
QMMM calculations
@@ -5655,10 +5620,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:24 Filled Auxbasis of size 104
-T00 ERR ... 2024-8-28 20:19:24 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-8-28 20:19:24 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-8-28 20:19:24 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-30 5:14:35 Filled Auxbasis of size 104
+T00 ERR ... 2024-8-30 5:14:35 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-30 5:14:35 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-30 5:14:35 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -5667,10 +5632,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:24 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-8-28 20:19:24 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-8-28 20:19:24 Calculated Hartree exchange contribution
-T00 ERR ... 2024-8-28 20:19:24 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-8-30 5:14:35 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-8-30 5:14:35 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-8-30 5:14:35 Calculated Hartree exchange contribution
+T00 ERR ... 2024-8-30 5:14:35 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
@@ -5690,8 +5655,8 @@ 
QMMM calculations
@@ -5766,24 +5730,25 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:24    2           50         9.32e-04        40.00% converged
-T00 ERR ... 2024-8-28 20:19:24    3           61         3.37e-05        100.00% converged
-T00 ERR ... 2024-8-28 20:19:24 Davidson converged after 3 iterations.
-T00 ERR ... 2024-8-28 20:19:24-----------------------------------
-T00 ERR ... 2024-8-28 20:19:24- Davidson ran for 0.011705883secs.
-T00 ERR ... 2024-8-28 20:19:24-----------------------------------
-T00 ERR ... 2024-8-28 20:19:24 Solved BSE for singlets
+T00 ERR ... 2024-8-30 5:14:35    1           35          1.29e-02         0.00% converged
+T00 ERR ... 2024-8-30 5:14:35    2           50          9.32e-04        40.00% converged
+T00 ERR ... 2024-8-30 5:14:35    3           61          3.37e-05        100.00% converged
+T00 ERR ... 2024-8-30 5:14:35 Davidson converged after 3 iterations.
+T00 ERR ... 2024-8-30 5:14:35-----------------------------------
+T00 ERR ... 2024-8-30 5:14:35- Davidson ran for 0.012496244secs.
+T00 ERR ... 2024-8-30 5:14:35-----------------------------------
+T00 ERR ... 2024-8-30 5:14:35 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.839645778677 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9794 <K_d> = -8.3606
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5288 dy = +0.4144 dz = -0.3387 |d|^2 = +0.5660 f = +0.1919
 T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%
 T00 ERR ...
-T00 ERR ...   S =    2 Omega = +13.901164503550 eV  lamdba = +89.20 nm <FT> = +21.2944 <K_x> = +1.0310 <K_d> = -8.4241
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1972 dy = +0.6250 dz = +0.4744 |d|^2 = +0.6546 f = +0.2229
+T00 ERR ...   S =    2 Omega = +13.901164503551 eV  lamdba = +89.20 nm <FT> = +21.2944 <K_x> = +1.0310 <K_d> = -8.4241
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1972 dy = -0.6250 dz = -0.4744 |d|^2 = +0.6546 f = +0.2229
 T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%
 T00 ERR ...
 T00 ERR ...   S =    3 Omega = +13.965434297603 eV  lamdba = +88.79 nm <FT> = +21.3564 <K_x> = +1.1836 <K_d> = -8.5745
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6223 dy = +0.3136 dz = -0.6422 |d|^2 = +0.8979 f = +0.3072
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6223 dy = -0.3136 dz = +0.6422 |d|^2 = +0.8979 f = +0.3072
 T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%
 T00 ERR ...
 T00 ERR ...   S =    4 Omega = +14.551993469602 eV  lamdba = +85.21 nm <FT> = +22.7184 <K_x> = +0.3369 <K_d> = -8.5033
@@ -5805,18 +5770,18 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:24 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-8-28 20:19:24 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-8-30 5:14:35 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-8-30 5:14:35 Starting Solving for classical polarization with 1380 degrees of freedom.
 

 

 

@@ -5836,12 +5801,12 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:24 CG: #iterations: 4, estimated error: 2.79197056185e-05
+T00 ERR ... 2024-8-30 5:14:35 CG: #iterations: 4, estimated error: 2.79197056171e-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 ... 2024-8-28 20:19:24 Evaluating staticregion 2
-T00 ERR ... 2024-8-28 20:19:24 Writing checkpoint to checkpoint_iter_5.hdf5
+T00 ERR ... 2024-8-30 5:14:35 Evaluating staticregion 2
+T00 ERR ... 2024-8-30 5:14:35 Writing checkpoint to checkpoint_iter_5.hdf5
 

 

 

@@ -5850,23 +5815,23 @@ 
QMMM calculations
 
 
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.867575397e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294
-T00 ERR ... 2024-8-28 20:19:24 Region:polarregion 1 is converged deltaE=3.014195544e-05
-T00 ERR ... 2024-8-28 20:19:24 --Total Energy all regions -39.72075119
-T00 ERR ... 2024-8-28 20:19:24 --Inter Region SCF Iteration 6 of 50
-T00 ERR ... 2024-8-28 20:19:24 Evaluating qmregion 0
-T00 ERR ... 2024-8-28 20:19:24 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-8-28 20:19:24 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.867575388e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294
+T00 ERR ... 2024-8-30 5:14:35 Region:polarregion 1 is converged deltaE=3.014195544e-05
+T00 ERR ... 2024-8-30 5:14:35 --Total Energy all regions -39.72075119
+T00 ERR ... 2024-8-30 5:14:35 --Inter Region SCF Iteration 6 of 50
+T00 ERR ... 2024-8-30 5:14:35 Evaluating qmregion 0
+T00 ERR ... 2024-8-30 5:14:35 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-8-30 5:14:35 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-8-28 20:19:24 Using 2 threads
-T00 ERR ... 2024-8-28 20:19:24 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-8-30 5:14:35 Using 2 threads
+T00 ERR ... 2024-8-30 5:14:35 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 ... 2024-8-28 20:19:24 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-8-30 5:14:35 Loaded DFT Basis Set 3-21G with 17 functions
 

 
 

@@ -5875,11 +5840,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:24 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-8-28 20:19:24 Total number of electrons: 10
-T00 ERR ... 2024-8-28 20:19:24 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-8-28 20:19:24 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-8-28 20:19:24 Convergence Options:
+T00 ERR ... 2024-8-30 5:14:35 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-8-30 5:14:35 Total number of electrons: 10
+T00 ERR ... 2024-8-30 5:14:35 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-8-30 5:14:35 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-8-30 5:14:35 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -5889,10 +5854,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:24 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-28 20:19:24 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-8-28 20:19:24 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-8-28 20:19:24 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-30 5:14:36 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-30 5:14:36 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-8-30 5:14:36 Using hybrid functional with alpha=0.25
 

 

 

@@ -5965,8 +5929,9 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:24 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-28 20:19:24 Calculating atom density for C
+T00 ERR ... 2024-8-30 5:14:36 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-30 5:14:36 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-30 5:14:36 Calculating atom density for C
 

 
 

@@ -5975,7 +5940,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:25 Calculating atom density for H
+T00 ERR ... 2024-8-30 5:14:36 Calculating atom density for H
 

 
 

@@ -5984,10 +5949,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:25 STARTING SCF cycle
+T00 ERR ... 2024-8-30 5:14:36 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:25 Iteration 1 of 100
+T00 ERR ... 2024-8-30 5:14:36 Iteration 1 of 100
 

 
 

@@ -5996,11 +5961,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:25 Total Energy -40.1456999885
-T00 ERR ... 2024-8-28 20:19:25 DIIs error 0.219656595376
-T00 ERR ... 2024-8-28 20:19:25 Delta Etot 0
+T00 ERR ... 2024-8-30 5:14:36 Total Energy -40.1456999885
+T00 ERR ... 2024-8-30 5:14:36 DIIs error 0.219656595376
+T00 ERR ... 2024-8-30 5:14:36 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:25 Iteration 2 of 100
+T00 ERR ... 2024-8-30 5:14:36 Iteration 2 of 100
 

 
 

@@ -6009,11 +5974,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:25 Total Energy -40.1816183995
-T00 ERR ... 2024-8-28 20:19:25 DIIs error 0.128764123013
-T00 ERR ... 2024-8-28 20:19:25 Delta Etot -0.0359184109961
+T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.1816183995
+T00 ERR ... 2024-8-30 5:14:37 DIIs error 0.128764123013
+T00 ERR ... 2024-8-30 5:14:37 Delta Etot -0.0359184109961
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:25 Iteration 3 of 100
+T00 ERR ... 2024-8-30 5:14:37 Iteration 3 of 100
 

 
 

@@ -6022,11 +5987,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:25 Total Energy -40.1980926253
-T00 ERR ... 2024-8-28 20:19:25 DIIs error 0.0793380568513
-T00 ERR ... 2024-8-28 20:19:25 Delta Etot -0.0164742257879
+T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.1980926253
+T00 ERR ... 2024-8-30 5:14:37 DIIs error 0.0793380568514
+T00 ERR ... 2024-8-30 5:14:37 Delta Etot -0.0164742257879
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:25 Iteration 4 of 100
+T00 ERR ... 2024-8-30 5:14:37 Iteration 4 of 100
 

 
 

@@ -6035,11 +6000,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:25 Total Energy -40.2287533453
-T00 ERR ... 2024-8-28 20:19:25 DIIs error 0.0296194045295
-T00 ERR ... 2024-8-28 20:19:25 Delta Etot -0.0306607200514
+T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.2287533453
+T00 ERR ... 2024-8-30 5:14:37 DIIs error 0.0296194045295
+T00 ERR ... 2024-8-30 5:14:37 Delta Etot -0.0306607200513
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:25 Iteration 5 of 100
+T00 ERR ... 2024-8-30 5:14:37 Iteration 5 of 100
 

 
 

@@ -6048,11 +6013,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:25 Total Energy -40.2286454607
-T00 ERR ... 2024-8-28 20:19:25 DIIs error 0.031199442009
-T00 ERR ... 2024-8-28 20:19:25 Delta Etot 0.000107884684695
+T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.2286454607
+T00 ERR ... 2024-8-30 5:14:37 DIIs error 0.031199442009
+T00 ERR ... 2024-8-30 5:14:37 Delta Etot 0.000107884684631
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:25 Iteration 6 of 100
+T00 ERR ... 2024-8-30 5:14:37 Iteration 6 of 100
 

 
 

@@ -6061,11 +6026,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:26 Total Energy -40.2309967932
-T00 ERR ... 2024-8-28 20:19:26 DIIs error 0.000318959743517
-T00 ERR ... 2024-8-28 20:19:26 Delta Etot -0.00235133250546
+T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.2309967932
+T00 ERR ... 2024-8-30 5:14:37 DIIs error 0.000318959743539
+T00 ERR ... 2024-8-30 5:14:37 Delta Etot -0.00235133250541
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:26 Iteration 7 of 100
+T00 ERR ... 2024-8-30 5:14:37 Iteration 7 of 100
 

 
 

@@ -6074,11 +6039,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:26 Total Energy -40.2309970481
-T00 ERR ... 2024-8-28 20:19:26 DIIs error 2.04495632582e-05
-T00 ERR ... 2024-8-28 20:19:26 Delta Etot -2.54907206454e-07
+T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.2309970481
+T00 ERR ... 2024-8-30 5:14:37 DIIs error 2.04495632878e-05
+T00 ERR ... 2024-8-30 5:14:37 Delta Etot -2.54907206454e-07
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:26 Iteration 8 of 100
+T00 ERR ... 2024-8-30 5:14:37 Iteration 8 of 100
 

 
 

@@ -6087,11 +6052,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:26 Total Energy -40.2309970483
-T00 ERR ... 2024-8-28 20:19:26 DIIs error 1.08223442116e-05
-T00 ERR ... 2024-8-28 20:19:26 Delta Etot -2.435172064e-10
+T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.2309970483
+T00 ERR ... 2024-8-30 5:14:37 DIIs error 1.08223442408e-05
+T00 ERR ... 2024-8-30 5:14:37 Delta Etot -2.43502995545e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:26 Iteration 9 of 100
+T00 ERR ... 2024-8-30 5:14:37 Iteration 9 of 100
 

 
 

@@ -6100,11 +6065,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:26 Total Energy -40.2309970487
-T00 ERR ... 2024-8-28 20:19:26 DIIs error 3.4737380433e-06
-T00 ERR ... 2024-8-28 20:19:26 Delta Etot -3.90031118513e-10
+T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.2309970487
+T00 ERR ... 2024-8-30 5:14:37 DIIs error 3.47373810508e-06
+T00 ERR ... 2024-8-30 5:14:37 Delta Etot -3.90059540223e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:26 Iteration 10 of 100
+T00 ERR ... 2024-8-30 5:14:37 Iteration 10 of 100
 

 
 

@@ -6113,11 +6078,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:26 Total Energy -40.2309970487
-T00 ERR ... 2024-8-28 20:19:26 DIIs error 9.07910968006e-07
-T00 ERR ... 2024-8-28 20:19:26 Delta Etot -4.46647163699e-11
+T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.2309970487
+T00 ERR ... 2024-8-30 5:14:37 DIIs error 9.07910956965e-07
+T00 ERR ... 2024-8-30 5:14:37 Delta Etot -4.46505055152e-11
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:26 Iteration 11 of 100
+T00 ERR ... 2024-8-30 5:14:37 Iteration 11 of 100
 

 
 

@@ -6126,13 +6091,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:26 Total Energy -40.2309970488
-T00 ERR ... 2024-8-28 20:19:26 DIIs error 1.36525480378e-09
-T00 ERR ... 2024-8-28 20:19:26 Delta Etot -2.92033064397e-12
-T00 ERR ... 2024-8-28 20:19:26 Total Energy has converged to -2.92033064e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3652548e-09
-T00 ERR ... 2024-8-28 20:19:26 Final Single Point Energy -40.2309970488 Ha
-T00 ERR ... 2024-8-28 20:19:26 Final Local Exc contribution -5.18429673679 Ha
-T00 ERR ... 2024-8-28 20:19:26 Final Non Local Ex contribution -1.63926632589 Ha
+T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.2309970488
+T00 ERR ... 2024-8-30 5:14:37 DIIs error 1.36524368867e-09
+T00 ERR ... 2024-8-30 5:14:37 Delta Etot -2.94164692605e-12
+T00 ERR ... 2024-8-30 5:14:37 Total Energy has converged to -2.94164693e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36524369e-09
+T00 ERR ... 2024-8-30 5:14:37 Final Single Point Energy -40.2309970488 Ha
+T00 ERR ... 2024-8-30 5:14:37 Final Local Exc contribution -5.18429673679 Ha
+T00 ERR ... 2024-8-30 5:14:37 Final Non Local Ex contribution -1.63926632589 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479524769
@@ -6152,17 +6117,17 @@ 
QMMM calculations
@@ -6199,20 +6162,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:26 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-8-28 20:19:26 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
-

-

-

-

-

-

-
-
-T00 ERR ... 2024-8-28 20:19:26 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-8-28 20:19:26 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-8-28 20:19:26 Calculated Hartree exchange contribution
-T00 ERR ... 2024-8-28 20:19:26 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-8-30 5:14:37 Filled Auxbasis of size 104
+T00 ERR ... 2024-8-30 5:14:37 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-30 5:14:37 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-30 5:14:37 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -6221,6 +6174,10 @@ 
QMMM calculations
 
 
+T00 ERR ... 2024-8-30 5:14:37 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-8-30 5:14:37 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-8-30 5:14:37 Calculated Hartree exchange contribution
+T00 ERR ... 2024-8-30 5:14:37 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
@@ -6240,8 +6197,8 @@ 
QMMM calculations
+

+

+

+
+
+T00 ERR ... 2024-8-30 5:14:37    3           62          2.81e-05        100.00% converged
+T00 ERR ... 2024-8-30 5:14:37 Davidson converged after 3 iterations.
+T00 ERR ... 2024-8-30 5:14:37-----------------------------------
+T00 ERR ... 2024-8-30 5:14:37- Davidson ran for 0.007259597secs.
+T00 ERR ... 2024-8-30 5:14:37-----------------------------------
+T00 ERR ... 2024-8-30 5:14:37 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
 T00 ERR ...   T =    1 Omega = +11.591622701922 eV  lamdba = +106.97 nm <FT> = +22.7934 <K_d> = -11.2018
 T00 ERR ...
-T00 ERR ...   T =    2 Omega = +11.768083701889 eV  lamdba = +105.37 nm <FT> = +22.9500 <K_d> = -11.1820
+T00 ERR ...   T =    2 Omega = +11.768083701890 eV  lamdba = +105.37 nm <FT> = +22.9500 <K_d> = -11.1820
 T00 ERR ...
 T00 ERR ...   T =    3 Omega = +11.825946546411 eV  lamdba = +104.85 nm <FT> = +22.4766 <K_d> = -10.6506
 T00 ERR ...
@@ -6288,7 +6253,7 @@ 
QMMM calculations
-

-

-

-
-
+T00 ERR ... 2024-8-30 5:14:37 Setup Full singlet hamiltonian
+T00 ERR ... 2024-8-30 5:14:37 Davidson Solver using 2 threads.
+T00 ERR ... 2024-8-30 5:14:37 Tolerance : 0.0001
+T00 ERR ... 2024-8-30 5:14:37 DPR Correction
+T00 ERR ... 2024-8-30 5:14:37 Matrix size : 120x120
+T00 ERR ... 2024-8-30 5:14:37 iter      Search Space    Norm
+T00 ERR ... 2024-8-30 5:14:37    0           20          1.28e-01         0.00% converged
+T00 ERR ... 2024-8-30 5:14:37    1           35          1.29e-02         0.00% converged
+T00 ERR ... 2024-8-30 5:14:37    2           50          9.32e-04        40.00% converged
+T00 ERR ... 2024-8-30 5:14:37    3           61          3.38e-05        100.00% converged
+T00 ERR ... 2024-8-30 5:14:37 Davidson converged after 3 iterations.
+T00 ERR ... 2024-8-30 5:14:37-----------------------------------
+T00 ERR ... 2024-8-30 5:14:37- Davidson ran for 0.009206753secs.
+T00 ERR ... 2024-8-30 5:14:37-----------------------------------
+T00 ERR ... 2024-8-30 5:14:37 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.839021873090 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9784 <K_d> = -8.3602
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5296 dy = -0.4114 dz = +0.3392 |d|^2 = +0.5647 f = +0.1915
 T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%
 T00 ERR ...
 T00 ERR ...   S =    2 Omega = +13.900473161880 eV  lamdba = +89.21 nm <FT> = +21.2941 <K_x> = +1.0297 <K_d> = -8.4233
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1930 dy = -0.6254 dz = -0.4737 |d|^2 = +0.6528 f = +0.2223
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1930 dy = +0.6254 dz = +0.4737 |d|^2 = +0.6528 f = +0.2223
 T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%
 T00 ERR ...
 T00 ERR ...   S =    3 Omega = +13.965874301220 eV  lamdba = +88.79 nm <FT> = +21.3569 <K_x> = +1.1849 <K_d> = -8.5759
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3166 dz = +0.6421 |d|^2 = +0.8999 f = +0.3079
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3166 dz = -0.6421 |d|^2 = +0.8999 f = +0.3079
 T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%
 T00 ERR ...
 T00 ERR ...   S =    4 Omega = +14.551521590708 eV  lamdba = +85.21 nm <FT> = +22.7172 <K_x> = +0.3379 <K_d> = -8.5036
@@ -6341,18 +6298,18 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:26 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-8-28 20:19:26 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-8-30 5:14:38 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-8-30 5:14:38 Starting Solving for classical polarization with 1380 degrees of freedom.
 

 

 

@@ -6386,12 +6343,12 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:27 CG: #iterations: 3, estimated error: 4.09466171193e-05
+T00 ERR ... 2024-8-30 5:14:38 CG: #iterations: 3, estimated error: 4.09466171213e-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 ... 2024-8-28 20:19:27 Evaluating staticregion 2
-T00 ERR ... 2024-8-28 20:19:27 Writing checkpoint to checkpoint_iter_6.hdf5
+T00 ERR ... 2024-8-30 5:14:38 Evaluating staticregion 2
+T00 ERR ... 2024-8-30 5:14:38 Writing checkpoint to checkpoint_iter_6.hdf5
 

 

 

@@ -6400,28 +6357,36 @@ 
QMMM calculations
 
 
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=2.792139743e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807227
-T00 ERR ... 2024-8-28 20:19:27 Region:polarregion 1 is converged deltaE=1.394087916e-05
-T00 ERR ... 2024-8-28 20:19:27 --Total Energy all regions -39.72070933
-T00 ERR ... 2024-8-28 20:19:27 --Inter Region SCF Iteration 7 of 50
-T00 ERR ... 2024-8-28 20:19:27 Evaluating qmregion 0
-T00 ERR ... 2024-8-28 20:19:27 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-8-28 20:19:27 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=2.792139747e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807227
+T00 ERR ... 2024-8-30 5:14:38 Region:polarregion 1 is converged deltaE=1.394087917e-05
+T00 ERR ... 2024-8-30 5:14:38 --Total Energy all regions -39.72070933
+T00 ERR ... 2024-8-30 5:14:38 --Inter Region SCF Iteration 7 of 50
+T00 ERR ... 2024-8-30 5:14:38 Evaluating qmregion 0
+T00 ERR ... 2024-8-30 5:14:38 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-8-30 5:14:38 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-8-28 20:19:27 Using 2 threads
-T00 ERR ... 2024-8-28 20:19:27 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-8-30 5:14:38 Using 2 threads
+T00 ERR ... 2024-8-30 5:14:38 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2024-8-28 20:19:27 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-8-28 20:19:27 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-8-28 20:19:27 Total number of electrons: 10
-T00 ERR ... 2024-8-28 20:19:27 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-8-28 20:19:27 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-8-28 20:19:27 Convergence Options:
+T00 ERR ... 2024-8-30 5:14:38 Loaded DFT Basis Set 3-21G with 17 functions
+

+

+

+

+

+

+
+
+T00 ERR ... 2024-8-30 5:14:38 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-8-30 5:14:38 Total number of electrons: 10
+T00 ERR ... 2024-8-30 5:14:38 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-8-30 5:14:38 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-8-30 5:14:38 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -6431,10 +6396,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:27 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-28 20:19:27 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-8-28 20:19:27 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-8-28 20:19:27 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-8-28 20:19:27 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-28 20:19:27 Calculating atom density for C
+T00 ERR ... 2024-8-30 5:14:38 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-30 5:14:38 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-8-30 5:14:38 Using hybrid functional with alpha=0.25
 

 

 

@@ -6509,7 +6471,9 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:27 Calculating atom density for H
+T00 ERR ... 2024-8-30 5:14:38 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-30 5:14:38 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-30 5:14:38 Calculating atom density for C
 

 

 

@@ -6518,10 +6482,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:28 STARTING SCF cycle
-T00 ERR ...  --------------------------------------------------------------------------
-T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:28 Iteration 1 of 100
+T00 ERR ... 2024-8-30 5:14:39 Calculating atom density for H
 

 

 

@@ -6530,11 +6491,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.1456786595
-T00 ERR ... 2024-8-28 20:19:28 DIIs error 0.219656579317
-T00 ERR ... 2024-8-28 20:19:28 Delta Etot 0
+T00 ERR ... 2024-8-30 5:14:39 STARTING SCF cycle
+T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:28 Iteration 2 of 100
+T00 ERR ... 2024-8-30 5:14:39 Iteration 1 of 100
 

 

 

@@ -6543,7 +6503,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.1815970641
+T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.1456786595
+T00 ERR ... 2024-8-30 5:14:39 DIIs error 0.219656579317
+T00 ERR ... 2024-8-30 5:14:39 Delta Etot 0
+T00 ERR ...
+T00 ERR ... 2024-8-30 5:14:39 Iteration 2 of 100
 

 
 

@@ -6552,10 +6516,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:28 DIIs error 0.128764124506
-T00 ERR ... 2024-8-28 20:19:28 Delta Etot -0.0359184046258
+T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.1815970641
+T00 ERR ... 2024-8-30 5:14:39 DIIs error 0.128764124506
+T00 ERR ... 2024-8-30 5:14:39 Delta Etot -0.0359184046258
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:28 Iteration 3 of 100
+T00 ERR ... 2024-8-30 5:14:39 Iteration 3 of 100
 

 
 

@@ -6564,11 +6529,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.1980712894
-T00 ERR ... 2024-8-28 20:19:28 DIIs error 0.079338060238
-T00 ERR ... 2024-8-28 20:19:28 Delta Etot -0.0164742252934
+T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.1980712894
+T00 ERR ... 2024-8-30 5:14:39 DIIs error 0.079338060238
+T00 ERR ... 2024-8-30 5:14:39 Delta Etot -0.0164742252934
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:28 Iteration 4 of 100
+T00 ERR ... 2024-8-30 5:14:39 Iteration 4 of 100
 

 
 

@@ -6577,11 +6542,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.2287320064
-T00 ERR ... 2024-8-28 20:19:28 DIIs error 0.0296189713791
-T00 ERR ... 2024-8-28 20:19:28 Delta Etot -0.0306607169967
+T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.2287320064
+T00 ERR ... 2024-8-30 5:14:39 DIIs error 0.0296189713791
+T00 ERR ... 2024-8-30 5:14:39 Delta Etot -0.0306607169967
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:28 Iteration 5 of 100
+T00 ERR ... 2024-8-30 5:14:39 Iteration 5 of 100
 

 
 

@@ -6590,11 +6555,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.2286241232
-T00 ERR ... 2024-8-28 20:19:28 DIIs error 0.0311990138352
-T00 ERR ... 2024-8-28 20:19:28 Delta Etot 0.000107883174323
+T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.2286241232
+T00 ERR ... 2024-8-30 5:14:39 DIIs error 0.0311990138352
+T00 ERR ... 2024-8-30 5:14:39 Delta Etot 0.000107883174259
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:28 Iteration 6 of 100
+T00 ERR ... 2024-8-30 5:14:39 Iteration 6 of 100
 

 
 

@@ -6603,11 +6568,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.2309754546
-T00 ERR ... 2024-8-28 20:19:28 DIIs error 0.000318952654858
-T00 ERR ... 2024-8-28 20:19:28 Delta Etot -0.0023513314012
+T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.2309754546
+T00 ERR ... 2024-8-30 5:14:39 DIIs error 0.000318952654859
+T00 ERR ... 2024-8-30 5:14:39 Delta Etot -0.00235133140112
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:28 Iteration 7 of 100
+T00 ERR ... 2024-8-30 5:14:39 Iteration 7 of 100
 

 
 

@@ -6616,11 +6581,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.2309757095
-T00 ERR ... 2024-8-28 20:19:28 DIIs error 2.04390221131e-05
-T00 ERR ... 2024-8-28 20:19:28 Delta Etot -2.54900704988e-07
+T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.2309757095
+T00 ERR ... 2024-8-30 5:14:39 DIIs error 2.04390221292e-05
+T00 ERR ... 2024-8-30 5:14:39 Delta Etot -2.54900719199e-07
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:28 Iteration 8 of 100
+T00 ERR ... 2024-8-30 5:14:39 Iteration 8 of 100
 

 
 

@@ -6629,11 +6594,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.2309757098
-T00 ERR ... 2024-8-28 20:19:28 DIIs error 1.08213101501e-05
-T00 ERR ... 2024-8-28 20:19:28 Delta Etot -2.43254305587e-10
+T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.2309757098
+T00 ERR ... 2024-8-30 5:14:39 DIIs error 1.08213101844e-05
+T00 ERR ... 2024-8-30 5:14:39 Delta Etot -2.43268516442e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:28 Iteration 9 of 100
+T00 ERR ... 2024-8-30 5:14:39 Iteration 9 of 100
 

 
 

@@ -6642,11 +6607,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.2309757102
-T00 ERR ... 2024-8-28 20:19:28 DIIs error 3.48776075589e-06
-T00 ERR ... 2024-8-28 20:19:28 Delta Etot -3.89377419197e-10
+T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.2309757102
+T00 ERR ... 2024-8-30 5:14:39 DIIs error 3.48776080075e-06
+T00 ERR ... 2024-8-30 5:14:39 Delta Etot -3.89434262615e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:28 Iteration 10 of 100
+T00 ERR ... 2024-8-30 5:14:39 Iteration 10 of 100
 

 
 

@@ -6655,11 +6620,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.2309757102
-T00 ERR ... 2024-8-28 20:19:28 DIIs error 9.08746716868e-07
-T00 ERR ... 2024-8-28 20:19:28 Delta Etot -4.49773551736e-11
+T00 ERR ... 2024-8-30 5:14:40 Total Energy -40.2309757102
+T00 ERR ... 2024-8-30 5:14:40 DIIs error 9.08746748996e-07
+T00 ERR ... 2024-8-30 5:14:40 Delta Etot -4.48991954727e-11
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:28 Iteration 11 of 100
+T00 ERR ... 2024-8-30 5:14:40 Iteration 11 of 100
 

 
 

@@ -6668,13 +6633,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.2309757102
-T00 ERR ... 2024-8-28 20:19:28 DIIs error 1.3639863354e-09
-T00 ERR ... 2024-8-28 20:19:28 Delta Etot -3.01980662698e-12
-T00 ERR ... 2024-8-28 20:19:28 Total Energy has converged to -3.01980663e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36398634e-09
-T00 ERR ... 2024-8-28 20:19:28 Final Single Point Energy -40.2309757102 Ha
-T00 ERR ... 2024-8-28 20:19:28 Final Local Exc contribution -5.18429667271 Ha
-T00 ERR ... 2024-8-28 20:19:28 Final Non Local Ex contribution -1.63926630408 Ha
+T00 ERR ... 2024-8-30 5:14:40 Total Energy -40.2309757102
+T00 ERR ... 2024-8-30 5:14:40 DIIs error 1.36400045817e-09
+T00 ERR ... 2024-8-30 5:14:40 Delta Etot -2.97006863548e-12
+T00 ERR ... 2024-8-30 5:14:40 Total Energy has converged to -2.97006864e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36400046e-09
+T00 ERR ... 2024-8-30 5:14:40 Final Single Point Energy -40.2309757102 Ha
+T00 ERR ... 2024-8-30 5:14:40 Final Local Exc contribution -5.18429667271 Ha
+T00 ERR ... 2024-8-30 5:14:40 Final Non Local Ex contribution -1.63926630408 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479503288
@@ -6694,17 +6659,17 @@ 
QMMM calculations
-

-

-

-
-
-T00 ERR ... 2024-8-28 20:19:28 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-30 5:14:40 DFT data was created by xtp
+T00 ERR ... 2024-8-30 5:14:40 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2024-8-30 5:14:40 Filled DFT Basis of size 17
+T00 ERR ... 2024-8-30 5:14:40 Loaded Auxbasis Set aux-def2-svp
 

 

 

@@ -6751,10 +6704,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:29 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-8-28 20:19:29 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-8-28 20:19:29 Calculated Hartree exchange contribution
-T00 ERR ... 2024-8-28 20:19:29 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-8-30 5:14:40 Filled Auxbasis of size 104
+T00 ERR ... 2024-8-30 5:14:40 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-30 5:14:40 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-30 5:14:40 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -6763,6 +6716,10 @@ 
QMMM calculations
 
 
+T00 ERR ... 2024-8-30 5:14:40 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-8-30 5:14:40 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-8-30 5:14:40 Calculated Hartree exchange contribution
+T00 ERR ... 2024-8-30 5:14:40 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
@@ -6782,8 +6739,8 @@ 
QMMM calculations
+

+

+

+
+
+T00 ERR ... 2024-8-30 5:14:40    3           61          3.38e-05        100.00% converged
+T00 ERR ... 2024-8-30 5:14:40 Davidson converged after 3 iterations.
+T00 ERR ... 2024-8-30 5:14:40-----------------------------------
+T00 ERR ... 2024-8-30 5:14:40- Davidson ran for 0.009241037secs.
+T00 ERR ... 2024-8-30 5:14:40-----------------------------------
+T00 ERR ... 2024-8-30 5:14:40 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.838742603869 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9779 <K_d> = -8.3600
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5300 dy = +0.4100 dz = -0.3395 |d|^2 = +0.5642 f = +0.1913
@@ -6874,19 +6839,19 @@ 
QMMM calculations
-

-

-

-
-
+T00 ERR ... 2024-8-30 5:14:40 Evaluating polarregion 1
+T00 ERR ... 2024-8-30 5:14:40 Evaluating interaction between polarregion 1 and qmregion 0
 T00 ERR ... Next State is: s1
 

 

@@ -6918,9 +6875,8 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:29 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-8-28 20:19:29 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-8-28 20:19:29 CG: #iterations: 3, estimated error: 2.04896588887e-05
+T00 ERR ... 2024-8-30 5:14:40 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-8-30 5:14:40 Starting Solving for classical polarization with 1380 degrees of freedom.
 

 

 

@@ -6929,11 +6885,12 @@ 
QMMM calculations
 
 
+T00 ERR ... 2024-8-30 5:14:40 CG: #iterations: 3, estimated error: 2.04896588928e-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 ... 2024-8-28 20:19:29 Evaluating staticregion 2
-T00 ERR ... 2024-8-28 20:19:29 Writing checkpoint to checkpoint_iter_7.hdf5
+T00 ERR ... 2024-8-30 5:14:40 Evaluating staticregion 2
+T00 ERR ... 2024-8-30 5:14:40 Writing checkpoint to checkpoint_iter_7.hdf5
 

 

 

@@ -6942,28 +6899,28 @@ 
QMMM calculations
 
 
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.107559464e-05 RMS Dmat=0.000634140949 MaxDmat=0.003653548681
-T00 ERR ... 2024-8-28 20:19:29 Region:polarregion 1 is converged deltaE=6.550771841e-06
-T00 ERR ... 2024-8-28 20:19:29 --Total Energy all regions -39.72069171
-T00 ERR ... 2024-8-28 20:19:29 --Inter Region SCF Iteration 8 of 50
-T00 ERR ... 2024-8-28 20:19:29 Evaluating qmregion 0
-T00 ERR ... 2024-8-28 20:19:29 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-8-28 20:19:29 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.107559473e-05 RMS Dmat=0.0006341409492 MaxDmat=0.003653548682
+T00 ERR ... 2024-8-30 5:14:40 Region:polarregion 1 is converged deltaE=6.550771843e-06
+T00 ERR ... 2024-8-30 5:14:40 --Total Energy all regions -39.72069171
+T00 ERR ... 2024-8-30 5:14:40 --Inter Region SCF Iteration 8 of 50
+T00 ERR ... 2024-8-30 5:14:40 Evaluating qmregion 0
+T00 ERR ... 2024-8-30 5:14:40 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-8-30 5:14:40 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-8-28 20:19:29 Using 2 threads
-T00 ERR ... 2024-8-28 20:19:29 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-8-30 5:14:40 Using 2 threads
+T00 ERR ... 2024-8-30 5:14:40 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2024-8-28 20:19:29 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-8-28 20:19:29 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-8-28 20:19:29 Total number of electrons: 10
-T00 ERR ... 2024-8-28 20:19:29 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-8-28 20:19:29 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-8-28 20:19:29 Convergence Options:
+T00 ERR ... 2024-8-30 5:14:40 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-8-30 5:14:40 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-8-30 5:14:40 Total number of electrons: 10
+T00 ERR ... 2024-8-30 5:14:40 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-8-30 5:14:40 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-8-30 5:14:40 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -6973,10 +6930,18 @@ 
QMMM calculations
+

+

+

+
+
+T00 ERR ... 2024-8-30 5:14:40 1350 External sites
 T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
 T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0089 +0.0011 -0.0060
 T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0028 -0.0001
@@ -7037,12 +7002,20 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:29 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-28 20:19:29 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-8-28 20:19:29 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-8-28 20:19:29 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-8-28 20:19:29 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-28 20:19:29 Calculating atom density for C
+T00 ERR ... 2024-8-30 5:14:40 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-30 5:14:40 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-8-30 5:14:40 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-8-30 5:14:40 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+

+

+

+

+

+

+
+
+T00 ERR ... 2024-8-30 5:14:40 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-30 5:14:40 Calculating atom density for C
 

 

 

@@ -7051,7 +7024,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:30 Calculating atom density for H
+T00 ERR ... 2024-8-30 5:14:41 Calculating atom density for H
 

 

 

@@ -7060,10 +7033,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:30 STARTING SCF cycle
+T00 ERR ... 2024-8-30 5:14:41 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:30 Iteration 1 of 100
+T00 ERR ... 2024-8-30 5:14:41 Iteration 1 of 100
 

 

 

@@ -7072,11 +7045,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:30 Total Energy -40.1456674358
-T00 ERR ... 2024-8-28 20:19:30 DIIs error 0.219656572574
-T00 ERR ... 2024-8-28 20:19:30 Delta Etot 0
+T00 ERR ... 2024-8-30 5:14:41 Total Energy -40.1456674358
+T00 ERR ... 2024-8-30 5:14:41 DIIs error 0.219656572574
+T00 ERR ... 2024-8-30 5:14:41 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:30 Iteration 2 of 100
+T00 ERR ... 2024-8-30 5:14:41 Iteration 2 of 100
 

 
 

@@ -7085,11 +7058,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:30 Total Energy -40.1815858382
-T00 ERR ... 2024-8-28 20:19:30 DIIs error 0.128764125572
-T00 ERR ... 2024-8-28 20:19:30 Delta Etot -0.0359184023832
+T00 ERR ... 2024-8-30 5:14:41 Total Energy -40.1815858382
+T00 ERR ... 2024-8-30 5:14:41 DIIs error 0.128764125572
+T00 ERR ... 2024-8-30 5:14:41 Delta Etot -0.0359184023832
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:30 Iteration 3 of 100
+T00 ERR ... 2024-8-30 5:14:41 Iteration 3 of 100
 

 
 

@@ -7098,11 +7071,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:30 Total Energy -40.1980600637
-T00 ERR ... 2024-8-28 20:19:30 DIIs error 0.0793380619141
-T00 ERR ... 2024-8-28 20:19:30 Delta Etot -0.0164742254361
+T00 ERR ... 2024-8-30 5:14:41 Total Energy -40.1980600637
+T00 ERR ... 2024-8-30 5:14:41 DIIs error 0.0793380619141
+T00 ERR ... 2024-8-30 5:14:41 Delta Etot -0.0164742254361
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:30 Iteration 4 of 100
+T00 ERR ... 2024-8-30 5:14:41 Iteration 4 of 100
 

 
 

@@ -7111,11 +7084,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:30 Total Energy -40.2287207798
-T00 ERR ... 2024-8-28 20:19:30 DIIs error 0.0296187555716
-T00 ERR ... 2024-8-28 20:19:30 Delta Etot -0.0306607161757
+T00 ERR ... 2024-8-30 5:14:42 Total Energy -40.2287207798
+T00 ERR ... 2024-8-30 5:14:42 DIIs error 0.0296187555716
+T00 ERR ... 2024-8-30 5:14:42 Delta Etot -0.0306607161757
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:30 Iteration 5 of 100
+T00 ERR ... 2024-8-30 5:14:42 Iteration 5 of 100
 

 
 

@@ -7124,11 +7097,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:30 Total Energy -40.2286128974
-T00 ERR ... 2024-8-28 20:19:30 DIIs error 0.0311988005347
-T00 ERR ... 2024-8-28 20:19:30 Delta Etot 0.000107882427173
+T00 ERR ... 2024-8-30 5:14:42 Total Energy -40.2286128974
+T00 ERR ... 2024-8-30 5:14:42 DIIs error 0.0311988005347
+T00 ERR ... 2024-8-30 5:14:42 Delta Etot 0.000107882427137
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:30 Iteration 6 of 100
+T00 ERR ... 2024-8-30 5:14:42 Iteration 6 of 100
 

 
 

@@ -7137,11 +7110,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:30 Total Energy -40.2309642283
-T00 ERR ... 2024-8-28 20:19:30 DIIs error 0.000318949139958
-T00 ERR ... 2024-8-28 20:19:30 Delta Etot -0.00235133091567
+T00 ERR ... 2024-8-30 5:14:42 Total Energy -40.2309642283
+T00 ERR ... 2024-8-30 5:14:42 DIIs error 0.000318949139986
+T00 ERR ... 2024-8-30 5:14:42 Delta Etot -0.00235133091566
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:30 Iteration 7 of 100
+T00 ERR ... 2024-8-30 5:14:42 Iteration 7 of 100
 

 
 

@@ -7150,11 +7123,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:30 Total Energy -40.2309644832
-T00 ERR ... 2024-8-28 20:19:30 DIIs error 2.04339949123e-05
-T00 ERR ... 2024-8-28 20:19:30 Delta Etot -2.54897599916e-07
+T00 ERR ... 2024-8-30 5:14:42 Total Energy -40.2309644832
+T00 ERR ... 2024-8-30 5:14:42 DIIs error 2.04339949463e-05
+T00 ERR ... 2024-8-30 5:14:42 Delta Etot -2.54897557284e-07
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:30 Iteration 8 of 100
+T00 ERR ... 2024-8-30 5:14:42 Iteration 8 of 100
 

 
 

@@ -7163,11 +7136,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:31 Total Energy -40.2309644835
-T00 ERR ... 2024-8-28 20:19:31 DIIs error 1.08208146436e-05
-T00 ERR ... 2024-8-28 20:19:31 Delta Etot -2.43041142767e-10
+T00 ERR ... 2024-8-30 5:14:42 Total Energy -40.2309644835
+T00 ERR ... 2024-8-30 5:14:42 DIIs error 1.08208146858e-05
+T00 ERR ... 2024-8-30 5:14:42 Delta Etot -2.42977193921e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:31 Iteration 9 of 100
+T00 ERR ... 2024-8-30 5:14:42 Iteration 9 of 100
 

 
 

@@ -7176,11 +7149,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:31 Total Energy -40.2309644838
-T00 ERR ... 2024-8-28 20:19:31 DIIs error 3.49441973854e-06
-T00 ERR ... 2024-8-28 20:19:31 Delta Etot -3.89036358683e-10
+T00 ERR ... 2024-8-30 5:14:42 Total Energy -40.2309644838
+T00 ERR ... 2024-8-30 5:14:42 DIIs error 3.49441979608e-06
+T00 ERR ... 2024-8-30 5:14:42 Delta Etot -3.8910030753e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:31 Iteration 10 of 100
+T00 ERR ... 2024-8-30 5:14:42 Iteration 10 of 100
 

 
 

@@ -7189,11 +7162,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:31 Total Energy -40.2309644839
-T00 ERR ... 2024-8-28 20:19:31 DIIs error 9.09133209324e-07
-T00 ERR ... 2024-8-28 20:19:31 Delta Etot -4.52615722679e-11
+T00 ERR ... 2024-8-30 5:14:42 Total Energy -40.2309644839
+T00 ERR ... 2024-8-30 5:14:42 DIIs error 9.0913323861e-07
+T00 ERR ... 2024-8-30 5:14:42 Delta Etot -4.52686776953e-11
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:31 Iteration 11 of 100
+T00 ERR ... 2024-8-30 5:14:42 Iteration 11 of 100
 

 
 

@@ -7202,13 +7175,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:31 Total Energy -40.2309644839
-T00 ERR ... 2024-8-28 20:19:31 DIIs error 1.36335637916e-09
-T00 ERR ... 2024-8-28 20:19:31 Delta Etot -2.95585778076e-12
-T00 ERR ... 2024-8-28 20:19:31 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36335638e-09
-T00 ERR ... 2024-8-28 20:19:31 Final Single Point Energy -40.2309644839 Ha
-T00 ERR ... 2024-8-28 20:19:31 Final Local Exc contribution -5.18429664439 Ha
-T00 ERR ... 2024-8-28 20:19:31 Final Non Local Ex contribution -1.63926629433 Ha
+T00 ERR ... 2024-8-30 5:14:42 Total Energy -40.2309644839
+T00 ERR ... 2024-8-30 5:14:42 DIIs error 1.36337979719e-09
+T00 ERR ... 2024-8-30 5:14:42 Delta Etot -2.95585778076e-12
+T00 ERR ... 2024-8-30 5:14:42 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3633798e-09
+T00 ERR ... 2024-8-30 5:14:42 Final Single Point Energy -40.2309644839 Ha
+T00 ERR ... 2024-8-30 5:14:42 Final Local Exc contribution -5.18429664439 Ha
+T00 ERR ... 2024-8-30 5:14:42 Final Non Local Ex contribution -1.63926629433 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479491943
@@ -7228,17 +7201,17 @@ 
QMMM calculations
@@ -7276,7 +7249,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:31 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-30 5:14:42 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -7285,10 +7258,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:31 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-8-28 20:19:31 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-8-28 20:19:31 Calculated Hartree exchange contribution
-T00 ERR ... 2024-8-28 20:19:31 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-8-30 5:14:42 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-8-30 5:14:42 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-8-30 5:14:42 Calculated Hartree exchange contribution
+T00 ERR ... 2024-8-30 5:14:42 Scissor shifting DFT energies by: 0 Hrt
 

 
 

@@ -7316,8 +7289,8 @@ 
QMMM calculations
+

+

+

+
+
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.838611776691 eV  lamdba = +89.60 nm <FT> = +21.2209 <K_x> = +0.9777 <K_d> = -8.3599
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5301 dy = -0.4093 dz = +0.3396 |d|^2 = +0.5639 f = +0.1912
 T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%
 T00 ERR ...
-T00 ERR ...   S =    2 Omega = +13.899998164265 eV  lamdba = +89.21 nm <FT> = +21.2940 <K_x> = +1.0288 <K_d> = -8.4228
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1901 dy = +0.6257 dz = +0.4731 |d|^2 = +0.6515 f = +0.2219
+T00 ERR ...   S =    2 Omega = +13.899998164264 eV  lamdba = +89.21 nm <FT> = +21.2940 <K_x> = +1.0288 <K_d> = -8.4228
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1901 dy = -0.6257 dz = -0.4731 |d|^2 = +0.6515 f = +0.2219
 T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%
 T00 ERR ...
 T00 ERR ...   S =    3 Omega = +13.966194038942 eV  lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1858 <K_d> = -8.5769
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3187 dz = -0.6421 |d|^2 = +0.9012 f = +0.3084
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3187 dz = +0.6421 |d|^2 = +0.9012 f = +0.3084
 T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%
 T00 ERR ...
 T00 ERR ...   S =    4 Omega = +14.551205121971 eV  lamdba = +85.22 nm <FT> = +22.7164 <K_x> = +0.3386 <K_d> = -8.5038
@@ -7409,17 +7390,17 @@ 
QMMM calculations
@@ -7443,7 +7425,9 @@ 
QMMM calculations
 
 
-T00 ERR ... Next State is: s1
+T00 ERR ... 2024-8-30 5:14:43 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-8-30 5:14:43 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-8-30 5:14:43 CG: #iterations: 2, estimated error: 2.73665623618e-05
 

 

 

@@ -7452,14 +7436,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:31 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-8-28 20:19:31 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-8-28 20:19:31 CG: #iterations: 2, estimated error: 2.73665623726e-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 ... 2024-8-28 20:19:31 Evaluating staticregion 2
-T00 ERR ... 2024-8-28 20:19:31 Writing checkpoint to checkpoint_iter_8.hdf5
+T00 ERR ... 2024-8-30 5:14:43 Evaluating staticregion 2
+T00 ERR ... 2024-8-30 5:14:43 Writing checkpoint to checkpoint_iter_8.hdf5
 

 

 

@@ -7468,28 +7449,28 @@ 
QMMM calculations
 
 
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.41849801e-06 RMS Dmat=0.0003010438461 MaxDmat=0.001733243491
-T00 ERR ... 2024-8-28 20:19:31 Region:polarregion 1 is converged deltaE=3.11254254e-06
-T00 ERR ... 2024-8-28 20:19:31 --Total Energy all regions -39.72068217
-T00 ERR ... 2024-8-28 20:19:31 --Inter Region SCF Iteration 9 of 50
-T00 ERR ... 2024-8-28 20:19:31 Evaluating qmregion 0
-T00 ERR ... 2024-8-28 20:19:31 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-8-28 20:19:31 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.418497954e-06 RMS Dmat=0.0003010438459 MaxDmat=0.00173324349
+T00 ERR ... 2024-8-30 5:14:43 Region:polarregion 1 is converged deltaE=3.112542537e-06
+T00 ERR ... 2024-8-30 5:14:43 --Total Energy all regions -39.72068217
+T00 ERR ... 2024-8-30 5:14:43 --Inter Region SCF Iteration 9 of 50
+T00 ERR ... 2024-8-30 5:14:43 Evaluating qmregion 0
+T00 ERR ... 2024-8-30 5:14:43 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-8-30 5:14:43 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-8-28 20:19:31 Using 2 threads
-T00 ERR ... 2024-8-28 20:19:31 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-8-30 5:14:43 Using 2 threads
+T00 ERR ... 2024-8-30 5:14:43 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2024-8-28 20:19:31 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-8-28 20:19:31 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-8-28 20:19:31 Total number of electrons: 10
-T00 ERR ... 2024-8-28 20:19:31 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-8-28 20:19:31 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-8-28 20:19:31 Convergence Options:
+T00 ERR ... 2024-8-30 5:14:43 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-8-30 5:14:43 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-8-30 5:14:43 Total number of electrons: 10
+T00 ERR ... 2024-8-30 5:14:43 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-8-30 5:14:43 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-8-30 5:14:43 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -7499,10 +7480,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:32 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-28 20:19:32 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-8-28 20:19:32 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-8-30 5:14:43 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-30 5:14:43 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-8-30 5:14:43 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-8-30 5:14:43 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-30 5:14:43 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-30 5:14:43 Calculating atom density for C
 

 

 

@@ -7574,9 +7558,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:32 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-8-28 20:19:32 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-28 20:19:32 Calculating atom density for C
+T00 ERR ... 2024-8-30 5:14:44 Calculating atom density for H
 

 
 

@@ -7585,19 +7567,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:32 Calculating atom density for H
-

-
-

-

-

-

-
-
-T00 ERR ... 2024-8-28 20:19:32 STARTING SCF cycle
+T00 ERR ... 2024-8-30 5:14:44 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:32 Iteration 1 of 100
+T00 ERR ... 2024-8-30 5:14:44 Iteration 1 of 100
 

 

 

@@ -7606,11 +7579,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:32 Total Energy -40.145662034
-T00 ERR ... 2024-8-28 20:19:32 DIIs error 0.219656569436
-T00 ERR ... 2024-8-28 20:19:32 Delta Etot 0
+T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.145662034
+T00 ERR ... 2024-8-30 5:14:44 DIIs error 0.219656569436
+T00 ERR ... 2024-8-30 5:14:44 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:32 Iteration 2 of 100
+T00 ERR ... 2024-8-30 5:14:44 Iteration 2 of 100
 

 
 

@@ -7619,11 +7592,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.1815804354
-T00 ERR ... 2024-8-28 20:19:33 DIIs error 0.128764126108
-T00 ERR ... 2024-8-28 20:19:33 Delta Etot -0.035918401391
+T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.1815804354
+T00 ERR ... 2024-8-30 5:14:44 DIIs error 0.128764126108
+T00 ERR ... 2024-8-30 5:14:44 Delta Etot -0.035918401391
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:33 Iteration 3 of 100
+T00 ERR ... 2024-8-30 5:14:44 Iteration 3 of 100
 

 
 

@@ -7632,11 +7605,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.1980546609
-T00 ERR ... 2024-8-28 20:19:33 DIIs error 0.0793380627148
-T00 ERR ... 2024-8-28 20:19:33 Delta Etot -0.0164742255418
+T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.1980546609
+T00 ERR ... 2024-8-30 5:14:44 DIIs error 0.0793380627148
+T00 ERR ... 2024-8-30 5:14:44 Delta Etot -0.0164742255418
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:33 Iteration 4 of 100
+T00 ERR ... 2024-8-30 5:14:44 Iteration 4 of 100
 

 
 

@@ -7645,11 +7618,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.2287153768
-T00 ERR ... 2024-8-28 20:19:33 DIIs error 0.0296186506909
-T00 ERR ... 2024-8-28 20:19:33 Delta Etot -0.0306607158465
+T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.2287153768
+T00 ERR ... 2024-8-30 5:14:44 DIIs error 0.0296186506909
+T00 ERR ... 2024-8-30 5:14:44 Delta Etot -0.0306607158465
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:33 Iteration 5 of 100
+T00 ERR ... 2024-8-30 5:14:44 Iteration 5 of 100
 

 
 

@@ -7658,11 +7631,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.2286074947
-T00 ERR ... 2024-8-28 20:19:33 DIIs error 0.0311986969051
-T00 ERR ... 2024-8-28 20:19:33 Delta Etot 0.000107882067411
+T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.2286074947
+T00 ERR ... 2024-8-30 5:14:44 DIIs error 0.0311986969051
+T00 ERR ... 2024-8-30 5:14:44 Delta Etot 0.000107882067383
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:33 Iteration 6 of 100
+T00 ERR ... 2024-8-30 5:14:44 Iteration 6 of 100
 

 
 

@@ -7671,11 +7644,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.2309588254
-T00 ERR ... 2024-8-28 20:19:33 DIIs error 0.000318947444485
-T00 ERR ... 2024-8-28 20:19:33 Delta Etot -0.00235133068766
+T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.2309588254
+T00 ERR ... 2024-8-30 5:14:44 DIIs error 0.000318947444505
+T00 ERR ... 2024-8-30 5:14:44 Delta Etot -0.00235133068769
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:33 Iteration 7 of 100
+T00 ERR ... 2024-8-30 5:14:44 Iteration 7 of 100
 

 
 

@@ -7684,11 +7657,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.2309590803
-T00 ERR ... 2024-8-28 20:19:33 DIIs error 2.04315894567e-05
-T00 ERR ... 2024-8-28 20:19:33 Delta Etot -2.54895979879e-07
+T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.2309590803
+T00 ERR ... 2024-8-30 5:14:44 DIIs error 2.04315894752e-05
+T00 ERR ... 2024-8-30 5:14:44 Delta Etot -2.54895923035e-07
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:33 Iteration 8 of 100
+T00 ERR ... 2024-8-30 5:14:44 Iteration 8 of 100
 

 
 

@@ -7697,11 +7670,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.2309590805
-T00 ERR ... 2024-8-28 20:19:33 DIIs error 1.08205769786e-05
-T00 ERR ... 2024-8-28 20:19:33 Delta Etot -2.43034037339e-10
+T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.2309590805
+T00 ERR ... 2024-8-30 5:14:44 DIIs error 1.08205769936e-05
+T00 ERR ... 2024-8-30 5:14:44 Delta Etot -2.43034037339e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:33 Iteration 9 of 100
+T00 ERR ... 2024-8-30 5:14:44 Iteration 9 of 100
 

 
 

@@ -7710,11 +7683,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.2309590809
-T00 ERR ... 2024-8-28 20:19:33 DIIs error 3.49759924281e-06
-T00 ERR ... 2024-8-28 20:19:33 Delta Etot -3.88901355564e-10
+T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.2309590809
+T00 ERR ... 2024-8-30 5:14:44 DIIs error 3.49759925457e-06
+T00 ERR ... 2024-8-30 5:14:44 Delta Etot -3.88943988128e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:33 Iteration 10 of 100
+T00 ERR ... 2024-8-30 5:14:44 Iteration 10 of 100
 

 
 

@@ -7723,11 +7696,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.2309590809
-T00 ERR ... 2024-8-28 20:19:33 DIIs error 9.09315443609e-07
-T00 ERR ... 2024-8-28 20:19:33 Delta Etot -4.52047288491e-11
+T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.2309590809
+T00 ERR ... 2024-8-30 5:14:44 DIIs error 9.0931543831e-07
+T00 ERR ... 2024-8-30 5:14:44 Delta Etot -4.52189397038e-11
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:33 Iteration 11 of 100
+T00 ERR ... 2024-8-30 5:14:44 Iteration 11 of 100
 

 
 

@@ -7736,13 +7709,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.230959081
-T00 ERR ... 2024-8-28 20:19:33 DIIs error 1.36306996672e-09
-T00 ERR ... 2024-8-28 20:19:33 Delta Etot -3.06243919113e-12
-T00 ERR ... 2024-8-28 20:19:33 Total Energy has converged to -3.06243919e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36306997e-09
-T00 ERR ... 2024-8-28 20:19:33 Final Single Point Energy -40.230959081 Ha
-T00 ERR ... 2024-8-28 20:19:33 Final Local Exc contribution -5.18429663115 Ha
-T00 ERR ... 2024-8-28 20:19:33 Final Non Local Ex contribution -1.63926628975 Ha
+T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.230959081
+T00 ERR ... 2024-8-30 5:14:44 DIIs error 1.36307398008e-09
+T00 ERR ... 2024-8-30 5:14:44 Delta Etot -3.00559577227e-12
+T00 ERR ... 2024-8-30 5:14:44 Total Energy has converged to -3.00559577e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36307398e-09
+T00 ERR ... 2024-8-30 5:14:44 Final Single Point Energy -40.230959081 Ha
+T00 ERR ... 2024-8-30 5:14:44 Final Local Exc contribution -5.18429663115 Ha
+T00 ERR ... 2024-8-30 5:14:44 Final Non Local Ex contribution -1.63926628975 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479486478
@@ -7762,17 +7735,17 @@ 
QMMM calculations
@@ -7804,13 +7784,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:33 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2024-8-28 20:19:33 Filled DFT Basis of size 17
-T00 ERR ... 2024-8-28 20:19:33 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2024-8-28 20:19:33 Filled Auxbasis of size 104
-T00 ERR ... 2024-8-28 20:19:33 Calculating Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-8-28 20:19:33 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-8-28 20:19:33 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-30 5:14:45 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-8-30 5:14:45 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-8-30 5:14:45 Calculated Hartree exchange contribution
+T00 ERR ... 2024-8-30 5:14:45 Scissor shifting DFT energies by: 0 Hrt
 

 

 

@@ -7819,10 +7796,6 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:33 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-8-28 20:19:33 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-8-28 20:19:33 Calculated Hartree exchange contribution
-T00 ERR ... 2024-8-28 20:19:33 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
@@ -7842,8 +7815,8 @@ 
QMMM calculations
-

-

-

-
-
-T00 ERR ... 2024-8-28 20:19:33 Setup Full triplet hamiltonian
-T00 ERR ... 2024-8-28 20:19:33 Davidson Solver using 2 threads.
-T00 ERR ... 2024-8-28 20:19:33 Tolerance : 0.0001
-T00 ERR ... 2024-8-28 20:19:33 DPR Correction
-T00 ERR ... 2024-8-28 20:19:33 Matrix size : 120x120
-T00 ERR ... 2024-8-28 20:19:33 iter     Search Space    Norm
-T00 ERR ... 2024-8-28 20:19:33    0           20         1.28e-01         0.00% converged
-T00 ERR ... 2024-8-28 20:19:33    1           35         1.41e-02         0.00% converged
-T00 ERR ... 2024-8-28 20:19:33    2           50         8.59e-04        10.00% converged
-T00 ERR ... 2024-8-28 20:19:33    3           62         2.81e-05        100.00% converged
-T00 ERR ... 2024-8-28 20:19:33 Davidson converged after 3 iterations.
-T00 ERR ... 2024-8-28 20:19:33-----------------------------------
-T00 ERR ... 2024-8-28 20:19:33- Davidson ran for 0.009731124secs.
-T00 ERR ... 2024-8-28 20:19:33-----------------------------------
-T00 ERR ... 2024-8-28 20:19:33 Solved BSE for triplets
+T00 ERR ... 2024-8-30 5:14:45 Diagonalized QP Hamiltonian
+T00 ERR ... 2024-8-30 5:14:45 GW calculation took 0.133708603 seconds.
+T00 ERR ... 2024-8-30 5:14:45 Setup Full triplet hamiltonian
+T00 ERR ... 2024-8-30 5:14:45 Davidson Solver using 2 threads.
+T00 ERR ... 2024-8-30 5:14:45 Tolerance : 0.0001
+T00 ERR ... 2024-8-30 5:14:45 DPR Correction
+T00 ERR ... 2024-8-30 5:14:45 Matrix size : 120x120
+T00 ERR ... 2024-8-30 5:14:45 iter      Search Space    Norm
+T00 ERR ... 2024-8-30 5:14:45    0           20          1.28e-01         0.00% converged
+T00 ERR ... 2024-8-30 5:14:45    1           35          1.41e-02         0.00% converged
+T00 ERR ... 2024-8-30 5:14:45    2           50          8.59e-04        10.00% converged
+T00 ERR ... 2024-8-30 5:14:45    3           62          2.81e-05        100.00% converged
+T00 ERR ... 2024-8-30 5:14:45 Davidson converged after 3 iterations.
+T00 ERR ... 2024-8-30 5:14:45-----------------------------------
+T00 ERR ... 2024-8-30 5:14:45- Davidson ran for 0.00735499secs.
+T00 ERR ... 2024-8-30 5:14:45-----------------------------------
+T00 ERR ... 2024-8-30 5:14:45 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
-T00 ERR ...   T =    1 Omega = +11.590450210929 eV  lamdba = +106.98 nm <FT> = +22.7900 <K_d> = -11.1996
+T00 ERR ...   T =    1 Omega = +11.590450210928 eV  lamdba = +106.98 nm <FT> = +22.7900 <K_d> = -11.1996
 T00 ERR ...
-T00 ERR ...   T =    2 Omega = +11.768436915408 eV  lamdba = +105.37 nm <FT> = +22.9507 <K_d> = -11.1823
+T00 ERR ...   T =    2 Omega = +11.768436915407 eV  lamdba = +105.37 nm <FT> = +22.9507 <K_d> = -11.1823
 T00 ERR ...
 T00 ERR ...   T =    3 Omega = +11.827074595569 eV  lamdba = +104.84 nm <FT> = +22.4832 <K_d> = -10.6561
 T00 ERR ...
-T00 ERR ...   T =    4 Omega = +11.875195227655 eV  lamdba = +104.42 nm <FT> = +22.4500 <K_d> = -10.5748
+T00 ERR ...   T =    4 Omega = +11.875195227654 eV  lamdba = +104.42 nm <FT> = +22.4500 <K_d> = -10.5748
 T00 ERR ...
 T00 ERR ...   T =    5 Omega = +13.656657594868 eV  lamdba = +90.80 nm <FT> = +22.2470 <K_d> = -8.5903
 T00 ERR ...
@@ -7902,7 +7867,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:34 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-8-30 5:14:45 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-8-30 5:14:45 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-8-30 5:14:45 CG: #iterations: 1, estimated error: 4.81073266933e-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 ... 2024-8-30 5:14:45 Evaluating staticregion 2
+T00 ERR ... 2024-8-30 5:14:45 Writing checkpoint to checkpoint_iter_9.hdf5
 

 

 

@@ -7987,13 +7959,14 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:34 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-8-28 20:19:34 CG: #iterations: 1, estimated error: 4.8107326693e-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 ... 2024-8-28 20:19:34 Evaluating staticregion 2
-T00 ERR ... 2024-8-28 20:19:34 Writing checkpoint to checkpoint_iter_9.hdf5
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=3.12469426e-06 RMS Dmat=0.0001436156628 MaxDmat=0.0008267815803
+T00 ERR ... 2024-8-30 5:14:45 Region:polarregion 1 is converged deltaE=1.453495102e-06
+T00 ERR ... 2024-8-30 5:14:45 --Total Energy all regions -39.7206776
+T00 ERR ... 2024-8-30 5:14:45 --Inter Region SCF Iteration 10 of 50
+T00 ERR ... 2024-8-30 5:14:45 Evaluating qmregion 0
+T00 ERR ... 2024-8-30 5:14:45 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-8-30 5:14:45 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ... Running DFT calculation
 

 

 

@@ -8002,28 +7975,20 @@ 
QMMM calculations
 
 
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=3.124694267e-06 RMS Dmat=0.0001436156627 MaxDmat=0.0008267815801
-T00 ERR ... 2024-8-28 20:19:34 Region:polarregion 1 is converged deltaE=1.453495101e-06
-T00 ERR ... 2024-8-28 20:19:34 --Total Energy all regions -39.7206776
-T00 ERR ... 2024-8-28 20:19:34 --Inter Region SCF Iteration 10 of 50
-T00 ERR ... 2024-8-28 20:19:34 Evaluating qmregion 0
-T00 ERR ... 2024-8-28 20:19:34 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-8-28 20:19:34 Evaluating interaction between qmregion 0 and staticregion 2
-T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-8-28 20:19:34 Using 2 threads
-T00 ERR ... 2024-8-28 20:19:34 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-8-30 5:14:45 Using 2 threads
+T00 ERR ... 2024-8-30 5:14:45 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2024-8-28 20:19:34 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-8-28 20:19:34 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-8-28 20:19:34 Total number of electrons: 10
-T00 ERR ... 2024-8-28 20:19:34 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-8-28 20:19:34 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-8-28 20:19:34 Convergence Options:
+T00 ERR ... 2024-8-30 5:14:45 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-8-30 5:14:45 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-8-30 5:14:45 Total number of electrons: 10
+T00 ERR ... 2024-8-30 5:14:45 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-8-30 5:14:45 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-8-30 5:14:45 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -8033,18 +7998,10 @@ 
QMMM calculations
-

-

-

-
-
-T00 ERR ... 2024-8-28 20:19:34 Constructed independent particle hamiltonian
-T00 ERR ... 2024-8-28 20:19:34 Nuclear Repulsion Energy is 13.4434088
-T00 ERR ... 2024-8-28 20:19:34 1350 External sites
+T00 ERR ... 2024-8-30 5:14:45 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2024-8-30 5:14:45 Constructed independent particle hamiltonian
+T00 ERR ... 2024-8-30 5:14:45 Nuclear Repulsion Energy is 13.4434088
+T00 ERR ... 2024-8-30 5:14:45 1350 External sites
 T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]
 T00 ERR ...   C   +63.8902 +7.9543 +11.0171   -0.3282   +0.0090 +0.0011 -0.0060
 T00 ERR ...   H   +62.3892 +6.5470 +10.9796   +0.0824   +0.0094 +0.0029 -0.0001
@@ -8105,10 +8062,9 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:34 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-28 20:19:34 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-8-28 20:19:34 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-8-28 20:19:34 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-30 5:14:45 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-30 5:14:45 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-8-30 5:14:45 Using hybrid functional with alpha=0.25
 

 

 

@@ -8117,8 +8073,9 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:34 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-28 20:19:34 Calculating atom density for C
+T00 ERR ... 2024-8-30 5:14:45 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-30 5:14:45 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-30 5:14:45 Calculating atom density for C
 

 

 

@@ -8127,7 +8084,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:35 Calculating atom density for H
+T00 ERR ... 2024-8-30 5:14:46 Calculating atom density for H
 

 

 

@@ -8136,10 +8093,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:35 STARTING SCF cycle
+T00 ERR ... 2024-8-30 5:14:46 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:35 Iteration 1 of 100
+T00 ERR ... 2024-8-30 5:14:46 Iteration 1 of 100
 

 

 

@@ -8148,11 +8105,19 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.1456604338
-T00 ERR ... 2024-8-28 20:19:35 DIIs error 0.219656568785
-T00 ERR ... 2024-8-28 20:19:35 Delta Etot 0
+T00 ERR ... 2024-8-30 5:14:46 Total Energy -40.1456604338
+T00 ERR ... 2024-8-30 5:14:46 DIIs error 0.219656568785
+

+
+

+

+

+

+
+
+T00 ERR ... 2024-8-30 5:14:46 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:35 Iteration 2 of 100
+T00 ERR ... 2024-8-30 5:14:46 Iteration 2 of 100
 

 

 

@@ -8161,11 +8126,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.1815788354
-T00 ERR ... 2024-8-28 20:19:35 DIIs error 0.128764126716
-T00 ERR ... 2024-8-28 20:19:35 Delta Etot -0.035918401647
+T00 ERR ... 2024-8-30 5:14:46 Total Energy -40.1815788354
+T00 ERR ... 2024-8-30 5:14:46 DIIs error 0.128764126716
+T00 ERR ... 2024-8-30 5:14:46 Delta Etot -0.035918401647
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:35 Iteration 3 of 100
+T00 ERR ... 2024-8-30 5:14:46 Iteration 3 of 100
 

 
 

@@ -8174,11 +8139,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.1980530614
-T00 ERR ... 2024-8-28 20:19:35 DIIs error 0.0793380631784
-T00 ERR ... 2024-8-28 20:19:35 Delta Etot -0.016474225941
+T00 ERR ... 2024-8-30 5:14:46 Total Energy -40.1980530614
+T00 ERR ... 2024-8-30 5:14:46 DIIs error 0.0793380631784
+T00 ERR ... 2024-8-30 5:14:46 Delta Etot -0.016474225941
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:35 Iteration 4 of 100
+T00 ERR ... 2024-8-30 5:14:46 Iteration 4 of 100
 

 
 

@@ -8187,11 +8152,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.2287137776
-T00 ERR ... 2024-8-28 20:19:35 DIIs error 0.0296185989468
-T00 ERR ... 2024-8-28 20:19:35 Delta Etot -0.0306607162725
+T00 ERR ... 2024-8-30 5:14:46 Total Energy -40.2287137776
+T00 ERR ... 2024-8-30 5:14:46 DIIs error 0.0296185989468
+T00 ERR ... 2024-8-30 5:14:46 Delta Etot -0.0306607162725
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:35 Iteration 5 of 100
+T00 ERR ... 2024-8-30 5:14:46 Iteration 5 of 100
 

 
 

@@ -8200,11 +8165,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.2286058958
-T00 ERR ... 2024-8-28 20:19:35 DIIs error 0.0311986456688
-T00 ERR ... 2024-8-28 20:19:35 Delta Etot 0.000107881870235
+T00 ERR ... 2024-8-30 5:14:46 Total Energy -40.2286058958
+T00 ERR ... 2024-8-30 5:14:46 DIIs error 0.0311986456688
+T00 ERR ... 2024-8-30 5:14:46 Delta Etot 0.000107881870235
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:35 Iteration 6 of 100
+T00 ERR ... 2024-8-30 5:14:46 Iteration 6 of 100
 

 
 

@@ -8213,11 +8178,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.2309572264
-T00 ERR ... 2024-8-28 20:19:35 DIIs error 0.000318946537675
-T00 ERR ... 2024-8-28 20:19:35 Delta Etot -0.00235133061732
+T00 ERR ... 2024-8-30 5:14:47 Total Energy -40.2309572264
+T00 ERR ... 2024-8-30 5:14:47 DIIs error 0.000318946537685
+T00 ERR ... 2024-8-30 5:14:47 Delta Etot -0.00235133061727
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:35 Iteration 7 of 100
+T00 ERR ... 2024-8-30 5:14:47 Iteration 7 of 100
 

 
 

@@ -8226,11 +8191,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.2309574813
-T00 ERR ... 2024-8-28 20:19:35 DIIs error 2.0430456688e-05
-T00 ERR ... 2024-8-28 20:19:35 Delta Etot -2.54895070384e-07
+T00 ERR ... 2024-8-30 5:14:47 Total Energy -40.2309574813
+T00 ERR ... 2024-8-30 5:14:47 DIIs error 2.0430456676e-05
+T00 ERR ... 2024-8-30 5:14:47 Delta Etot -2.54895098806e-07
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:35 Iteration 8 of 100
+T00 ERR ... 2024-8-30 5:14:47 Iteration 8 of 100
 

 
 

@@ -8239,11 +8204,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.2309574815
-T00 ERR ... 2024-8-28 20:19:35 DIIs error 1.08204648172e-05
-T00 ERR ... 2024-8-28 20:19:35 Delta Etot -2.42934561356e-10
+T00 ERR ... 2024-8-30 5:14:47 Total Energy -40.2309574815
+T00 ERR ... 2024-8-30 5:14:47 DIIs error 1.08204648021e-05
+T00 ERR ... 2024-8-30 5:14:47 Delta Etot -2.42948772211e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:35 Iteration 9 of 100
+T00 ERR ... 2024-8-30 5:14:47 Iteration 9 of 100
 

 
 

@@ -8252,11 +8217,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.2309574819
-T00 ERR ... 2024-8-28 20:19:35 DIIs error 3.49909566437e-06
-T00 ERR ... 2024-8-28 20:19:35 Delta Etot -3.88958198982e-10
+T00 ERR ... 2024-8-30 5:14:47 Total Energy -40.2309574819
+T00 ERR ... 2024-8-30 5:14:47 DIIs error 3.49909564001e-06
+T00 ERR ... 2024-8-30 5:14:47 Delta Etot -3.88951093555e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:35 Iteration 10 of 100
+T00 ERR ... 2024-8-30 5:14:47 Iteration 10 of 100
 

 
 

@@ -8265,11 +8230,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:36 Total Energy -40.230957482
-T00 ERR ... 2024-8-28 20:19:36 DIIs error 9.09400770806e-07
-T00 ERR ... 2024-8-28 20:19:36 Delta Etot -4.52544668406e-11
+T00 ERR ... 2024-8-30 5:14:47 Total Energy -40.230957482
+T00 ERR ... 2024-8-30 5:14:47 DIIs error 9.09400760136e-07
+T00 ERR ... 2024-8-30 5:14:47 Delta Etot -4.52757831226e-11
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:36 Iteration 11 of 100
+T00 ERR ... 2024-8-30 5:14:47 Iteration 11 of 100
 

 
 

@@ -8278,13 +8243,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:36 Total Energy -40.230957482
-T00 ERR ... 2024-8-28 20:19:36 DIIs error 1.36294720476e-09
-T00 ERR ... 2024-8-28 20:19:36 Delta Etot -3.06954461848e-12
-T00 ERR ... 2024-8-28 20:19:36 Total Energy has converged to -3.06954462e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3629472e-09
-T00 ERR ... 2024-8-28 20:19:36 Final Single Point Energy -40.230957482 Ha
-T00 ERR ... 2024-8-28 20:19:36 Final Local Exc contribution -5.18429662622 Ha
-T00 ERR ... 2024-8-28 20:19:36 Final Non Local Ex contribution -1.63926628795 Ha
+T00 ERR ... 2024-8-30 5:14:47 Total Energy -40.230957482
+T00 ERR ... 2024-8-30 5:14:47 DIIs error 1.3629354415e-09
+T00 ERR ... 2024-8-30 5:14:47 Delta Etot -3.02691205434e-12
+T00 ERR ... 2024-8-30 5:14:47 Total Energy has converged to -3.02691205e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36293544e-09
+T00 ERR ... 2024-8-30 5:14:47 Final Single Point Energy -40.230957482 Ha
+T00 ERR ... 2024-8-30 5:14:47 Final Local Exc contribution -5.18429662622 Ha
+T00 ERR ... 2024-8-30 5:14:47 Final Non Local Ex contribution -1.63926628795 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479484809
@@ -8304,17 +8269,17 @@ 
QMMM calculations
-

-

-

-
-
-T00 ERR ... 2024-8-28 20:19:36 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-30 5:14:47 DFT data was created by xtp
+T00 ERR ... 2024-8-30 5:14:47 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2024-8-30 5:14:47 Filled DFT Basis of size 17
+T00 ERR ... 2024-8-30 5:14:47 Loaded Auxbasis Set aux-def2-svp
 

 

 

@@ -8361,10 +8314,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:36 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-8-28 20:19:36 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-8-28 20:19:36 Calculated Hartree exchange contribution
-T00 ERR ... 2024-8-28 20:19:36 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-8-30 5:14:47 Filled Auxbasis of size 104
+T00 ERR ... 2024-8-30 5:14:47 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-30 5:14:47 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-30 5:14:47 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -8373,6 +8326,10 @@ 
QMMM calculations
 
 
+T00 ERR ... 2024-8-30 5:14:47 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-8-30 5:14:47 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-8-30 5:14:47 Calculated Hartree exchange contribution
+T00 ERR ... 2024-8-30 5:14:47 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
@@ -8392,8 +8349,8 @@ 
QMMM calculations
+

+

+

+
+
+T00 ERR ... 2024-8-30 5:14:47    2           50          8.59e-04        10.00% converged
+T00 ERR ... 2024-8-30 5:14:47    3           62          2.81e-05        100.00% converged
+T00 ERR ... 2024-8-30 5:14:47 Davidson converged after 3 iterations.
+T00 ERR ... 2024-8-30 5:14:47-----------------------------------
+T00 ERR ... 2024-8-30 5:14:47- Davidson ran for 0.008464613secs.
+T00 ERR ... 2024-8-30 5:14:47-----------------------------------
+T00 ERR ... 2024-8-30 5:14:47 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
 T00 ERR ...   T =    1 Omega = +11.590378251002 eV  lamdba = +106.99 nm <FT> = +22.7898 <K_d> = -11.1995
 T00 ERR ...
-T00 ERR ...   T =    2 Omega = +11.768459600269 eV  lamdba = +105.37 nm <FT> = +22.9507 <K_d> = -11.1823
+T00 ERR ...   T =    2 Omega = +11.768459600268 eV  lamdba = +105.37 nm <FT> = +22.9507 <K_d> = -11.1823
 T00 ERR ...
-T00 ERR ...   T =    3 Omega = +11.827147917115 eV  lamdba = +104.84 nm <FT> = +22.4836 <K_d> = -10.6565
+T00 ERR ...   T =    3 Omega = +11.827147917114 eV  lamdba = +104.84 nm <FT> = +22.4836 <K_d> = -10.6565
 T00 ERR ...
-T00 ERR ...   T =    4 Omega = +11.875176908407 eV  lamdba = +104.42 nm <FT> = +22.4497 <K_d> = -10.5745
+T00 ERR ...   T =    4 Omega = +11.875176908406 eV  lamdba = +104.42 nm <FT> = +22.4497 <K_d> = -10.5745
 T00 ERR ...
 T00 ERR ...   T =    5 Omega = +13.656602547567 eV  lamdba = +90.80 nm <FT> = +22.2469 <K_d> = -8.5903
 T00 ERR ...
@@ -8444,7 +8409,7 @@ 
QMMM calculations
@@ -8519,7 +8485,7 @@ 
QMMM calculations
 
 
-T00 ERR ... Next State is: s1
+T00 ERR ... 2024-8-30 5:14:47 Evaluating interaction between polarregion 1 and staticregion 2
 

 

 

@@ -8528,14 +8494,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:36 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-8-28 20:19:36 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-8-28 20:19:36 CG: #iterations: 1, estimated error: 2.35101934206e-05
+T00 ERR ... 2024-8-30 5:14:47 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-8-30 5:14:47 CG: #iterations: 1, estimated error: 2.35101934076e-05
 T00 ERR ...   Total static energy [hrt]= 0.0009102654542
 T00 ERR ...   Total polar energy [hrt]= 0.0008146013497
 T00 ERR ...  Total energy [hrt]= 0.001724866804
-T00 ERR ... 2024-8-28 20:19:36 Evaluating staticregion 2
-T00 ERR ... 2024-8-28 20:19:36 Writing checkpoint to checkpoint_iter_10.hdf5
+T00 ERR ... 2024-8-30 5:14:47 Evaluating staticregion 2
+T00 ERR ... 2024-8-30 5:14:47 Writing checkpoint to checkpoint_iter_10.hdf5
 

 

 

@@ -8544,28 +8509,36 @@ 
QMMM calculations
 
 
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.355845261e-07 RMS Dmat=6.754438204e-05 MaxDmat=0.000388275172
-T00 ERR ... 2024-8-28 20:19:36 Region:polarregion 1 is converged deltaE=7.103651366e-07
-T00 ERR ... 2024-8-28 20:19:36 --Total Energy all regions -39.72067635
-T00 ERR ... 2024-8-28 20:19:36 --Inter Region SCF Iteration 11 of 50
-T00 ERR ... 2024-8-28 20:19:36 Evaluating qmregion 0
-T00 ERR ... 2024-8-28 20:19:36 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-8-28 20:19:36 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.355845545e-07 RMS Dmat=6.754438195e-05 MaxDmat=0.0003882751714
+T00 ERR ... 2024-8-30 5:14:48 Region:polarregion 1 is converged deltaE=7.10365135e-07
+T00 ERR ... 2024-8-30 5:14:48 --Total Energy all regions -39.72067635
+T00 ERR ... 2024-8-30 5:14:48 --Inter Region SCF Iteration 11 of 50
+T00 ERR ... 2024-8-30 5:14:48 Evaluating qmregion 0
+T00 ERR ... 2024-8-30 5:14:48 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-8-30 5:14:48 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-8-28 20:19:36 Using 2 threads
-T00 ERR ... 2024-8-28 20:19:36 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-8-30 5:14:48 Using 2 threads
+T00 ERR ... 2024-8-30 5:14:48 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 ... 2024-8-28 20:19:36 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-8-28 20:19:36 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-8-28 20:19:36 Total number of electrons: 10
-T00 ERR ... 2024-8-28 20:19:36 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-8-28 20:19:36 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-8-28 20:19:36 Convergence Options:
+T00 ERR ... 2024-8-30 5:14:48 Loaded DFT Basis Set 3-21G with 17 functions
+

+

+

+

+

+

+
+
+T00 ERR ... 2024-8-30 5:14:48 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-8-30 5:14:48 Total number of electrons: 10
+T00 ERR ... 2024-8-30 5:14:48 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-8-30 5:14:48 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-8-30 5:14:48 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -8575,10 +8548,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:36 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-28 20:19:36 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-8-28 20:19:36 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-8-28 20:19:36 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-8-28 20:19:36 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-28 20:19:36 Calculating atom density for C
+T00 ERR ... 2024-8-30 5:14:48 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-30 5:14:48 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-8-30 5:14:48 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-8-30 5:14:48 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+

+

+

+

+

+

+
+
+T00 ERR ... 2024-8-30 5:14:48 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-30 5:14:48 Calculating atom density for C
 

 

 

@@ -8653,7 +8634,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:37 Calculating atom density for H
+T00 ERR ... 2024-8-30 5:14:48 Calculating atom density for H
 

 

 

@@ -8662,10 +8643,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:37 STARTING SCF cycle
+T00 ERR ... 2024-8-30 5:14:48 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:37 Iteration 1 of 100
+T00 ERR ... 2024-8-30 5:14:48 Iteration 1 of 100
 

 
 

@@ -8674,11 +8655,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:37 Total Energy -40.1456588366
-T00 ERR ... 2024-8-28 20:19:37 DIIs error 0.219656567759
-T00 ERR ... 2024-8-28 20:19:37 Delta Etot 0
+T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.1456588366
+T00 ERR ... 2024-8-30 5:14:49 DIIs error 0.219656567759
+T00 ERR ... 2024-8-30 5:14:49 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:37 Iteration 2 of 100
+T00 ERR ... 2024-8-30 5:14:49 Iteration 2 of 100
 

 
 

@@ -8687,11 +8668,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:37 Total Energy -40.1815772378
-T00 ERR ... 2024-8-28 20:19:37 DIIs error 0.1287641267
-T00 ERR ... 2024-8-28 20:19:37 Delta Etot -0.0359184011559
+T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.1815772378
+T00 ERR ... 2024-8-30 5:14:49 DIIs error 0.1287641267
+T00 ERR ... 2024-8-30 5:14:49 Delta Etot -0.0359184011559
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:37 Iteration 3 of 100
+T00 ERR ... 2024-8-30 5:14:49 Iteration 3 of 100
 

 
 

@@ -8700,11 +8681,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:37 Total Energy -40.1980514636
-T00 ERR ... 2024-8-28 20:19:37 DIIs error 0.0793380633235
-T00 ERR ... 2024-8-28 20:19:37 Delta Etot -0.0164742258369
+T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.1980514636
+T00 ERR ... 2024-8-30 5:14:49 DIIs error 0.0793380633235
+T00 ERR ... 2024-8-30 5:14:49 Delta Etot -0.0164742258369
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:37 Iteration 4 of 100
+T00 ERR ... 2024-8-30 5:14:49 Iteration 4 of 100
 

 
 

@@ -8713,11 +8694,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:37 Total Energy -40.2287121796
-T00 ERR ... 2024-8-28 20:19:37 DIIs error 0.0296185737691
-T00 ERR ... 2024-8-28 20:19:37 Delta Etot -0.0306607159856
+T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.2287121796
+T00 ERR ... 2024-8-30 5:14:49 DIIs error 0.0296185737691
+T00 ERR ... 2024-8-30 5:14:49 Delta Etot -0.0306607159857
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:37 Iteration 5 of 100
+T00 ERR ... 2024-8-30 5:14:49 Iteration 5 of 100
 

 
 

@@ -8726,11 +8707,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:38 Total Energy -40.2286042978
-T00 ERR ... 2024-8-28 20:19:38 DIIs error 0.0311986208618
-T00 ERR ... 2024-8-28 20:19:38 Delta Etot 0.000107881798883
+T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.2286042978
+T00 ERR ... 2024-8-30 5:14:49 DIIs error 0.0311986208618
+T00 ERR ... 2024-8-30 5:14:49 Delta Etot 0.000107881798947
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:38 Iteration 6 of 100
+T00 ERR ... 2024-8-30 5:14:49 Iteration 6 of 100
 

 
 

@@ -8739,11 +8720,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:38 Total Energy -40.2309556284
-T00 ERR ... 2024-8-28 20:19:38 DIIs error 0.000318946182095
-T00 ERR ... 2024-8-28 20:19:38 Delta Etot -0.00235133055178
+T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.2309556284
+T00 ERR ... 2024-8-30 5:14:49 DIIs error 0.000318946182
+T00 ERR ... 2024-8-30 5:14:49 Delta Etot -0.00235133055181
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:38 Iteration 7 of 100
+T00 ERR ... 2024-8-30 5:14:49 Iteration 7 of 100
 

 
 

@@ -8752,11 +8733,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:38 Total Energy -40.2309558833
-T00 ERR ... 2024-8-28 20:19:38 DIIs error 2.04299058506e-05
-T00 ERR ... 2024-8-28 20:19:38 Delta Etot -2.54894828799e-07
+T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.2309558832
+T00 ERR ... 2024-8-30 5:14:49 DIIs error 2.04299058606e-05
+T00 ERR ... 2024-8-30 5:14:49 Delta Etot -2.54894736429e-07
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:38 Iteration 8 of 100
+T00 ERR ... 2024-8-30 5:14:49 Iteration 8 of 100
 

 
 

@@ -8765,11 +8746,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:38 Total Energy -40.2309558835
-T00 ERR ... 2024-8-28 20:19:38 DIIs error 1.08204104393e-05
-T00 ERR ... 2024-8-28 20:19:38 Delta Etot -2.42856401655e-10
+T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.2309558835
+T00 ERR ... 2024-8-30 5:14:49 DIIs error 1.08204104466e-05
+T00 ERR ... 2024-8-30 5:14:49 Delta Etot -2.42948772211e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:38 Iteration 9 of 100
+T00 ERR ... 2024-8-30 5:14:49 Iteration 9 of 100
 

 
 

@@ -8778,11 +8759,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:38 Total Energy -40.2309558839
-T00 ERR ... 2024-8-28 20:19:38 DIIs error 3.4998229915e-06
-T00 ERR ... 2024-8-28 20:19:38 Delta Etot -3.88851617572e-10
+T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.2309558839
+T00 ERR ... 2024-8-30 5:14:49 DIIs error 3.49982297825e-06
+T00 ERR ... 2024-8-30 5:14:49 Delta Etot -3.88887144709e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:38 Iteration 10 of 100
+T00 ERR ... 2024-8-30 5:14:49 Iteration 10 of 100
 

 
 

@@ -8791,11 +8772,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:38 Total Energy -40.2309558839
-T00 ERR ... 2024-8-28 20:19:38 DIIs error 9.09442030066e-07
-T00 ERR ... 2024-8-28 20:19:38 Delta Etot -4.53894699604e-11
+T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.2309558839
+T00 ERR ... 2024-8-30 5:14:49 DIIs error 9.0944203539e-07
+T00 ERR ... 2024-8-30 5:14:49 Delta Etot -4.53468373962e-11
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:38 Iteration 11 of 100
+T00 ERR ... 2024-8-30 5:14:49 Iteration 11 of 100
 

 
 

@@ -8804,13 +8785,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:38 Total Energy -40.2309558839
-T00 ERR ... 2024-8-28 20:19:38 DIIs error 1.3628260564e-09
-T00 ERR ... 2024-8-28 20:19:38 Delta Etot -2.94164692605e-12
-T00 ERR ... 2024-8-28 20:19:38 Total Energy has converged to -2.94164693e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36282606e-09
-T00 ERR ... 2024-8-28 20:19:38 Final Single Point Energy -40.2309558839 Ha
-T00 ERR ... 2024-8-28 20:19:38 Final Local Exc contribution -5.18429662278 Ha
-T00 ERR ... 2024-8-28 20:19:38 Final Non Local Ex contribution -1.6392662868 Ha
+T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.2309558839
+T00 ERR ... 2024-8-30 5:14:49 DIIs error 1.36279449784e-09
+T00 ERR ... 2024-8-30 5:14:49 Delta Etot -2.95585778076e-12
+T00 ERR ... 2024-8-30 5:14:49 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3627945e-09
+T00 ERR ... 2024-8-30 5:14:49 Final Single Point Energy -40.2309558839 Ha
+T00 ERR ... 2024-8-30 5:14:49 Final Local Exc contribution -5.18429662278 Ha
+T00 ERR ... 2024-8-30 5:14:49 Final Non Local Ex contribution -1.6392662868 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479483211
@@ -8830,25 +8811,17 @@ 
QMMM calculations
-

-

-

-
-
-T00 ERR ... 2024-8-28 20:19:38 BSE level range occ[0:4]  virt[5:16]
+T00 ERR ... 2024-8-30 5:14:49 DFT calculation took 1.82135223 seconds.
+T00 ERR ... 2024-8-30 5:14:49 RPA level range [0:16]
+T00 ERR ... 2024-8-30 5:14:49 GW  level range [0:16]
+T00 ERR ... 2024-8-30 5:14:49 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2024-8-28 20:19:38 BSE Hamiltonian has size 120x120
+T00 ERR ... 2024-8-30 5:14:49 BSE Hamiltonian has size 120x120
 T00 ERR ...  BSE without Hqp offdiagonal elements
 T00 ERR ...  Running GW as: G0W0
 T00 ERR ...  qp_sc_limit [Hartree]: 1e-05
@@ -8863,22 +8836,18 @@ 
QMMM calculations
@@ -8887,10 +8856,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:38 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-8-28 20:19:38 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-8-28 20:19:38 Calculated Hartree exchange contribution
-T00 ERR ... 2024-8-28 20:19:38 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-8-30 5:14:49 Filled Auxbasis of size 104
+T00 ERR ... 2024-8-30 5:14:49 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-30 5:14:49 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-30 5:14:49 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -8899,6 +8868,10 @@ 
QMMM calculations
 
 
+T00 ERR ... 2024-8-30 5:14:49 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-8-30 5:14:49 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-8-30 5:14:49 Calculated Hartree exchange contribution
+T00 ERR ... 2024-8-30 5:14:49 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
@@ -8918,8 +8891,8 @@ 
QMMM calculations
+

+

+

+
+
+T00 ERR ... 2024-8-30 5:14:50    3           62          2.81e-05        100.00% converged
+T00 ERR ... 2024-8-30 5:14:50 Davidson converged after 3 iterations.
+T00 ERR ... 2024-8-30 5:14:50-----------------------------------
+T00 ERR ... 2024-8-30 5:14:50- Davidson ran for 0.008100647secs.
+T00 ERR ... 2024-8-30 5:14:50-----------------------------------
+T00 ERR ... 2024-8-30 5:14:50 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
-T00 ERR ...   T =    1 Omega = +11.590344971899 eV  lamdba = +106.99 nm <FT> = +22.7897 <K_d> = -11.1994
+T00 ERR ...   T =    1 Omega = +11.590344971898 eV  lamdba = +106.99 nm <FT> = +22.7897 <K_d> = -11.1994
 T00 ERR ...
 T00 ERR ...   T =    2 Omega = +11.768470634381 eV  lamdba = +105.37 nm <FT> = +22.9508 <K_d> = -11.1824
 T00 ERR ...
-T00 ERR ...   T =    3 Omega = +11.827182819547 eV  lamdba = +104.84 nm <FT> = +22.4838 <K_d> = -10.6567
+T00 ERR ...   T =    3 Omega = +11.827182819546 eV  lamdba = +104.84 nm <FT> = +22.4838 <K_d> = -10.6567
 T00 ERR ...
 T00 ERR ...   T =    4 Omega = +11.875166718334 eV  lamdba = +104.42 nm <FT> = +22.4496 <K_d> = -10.5744
 T00 ERR ...
-T00 ERR ...   T =    5 Omega = +13.656575507219 eV  lamdba = +90.80 nm <FT> = +22.2469 <K_d> = -8.5903
+T00 ERR ...   T =    5 Omega = +13.656575507218 eV  lamdba = +90.80 nm <FT> = +22.2469 <K_d> = -8.5903
 T00 ERR ...
-T00 ERR ...   T =    6 Omega = +13.750177897105 eV  lamdba = +90.18 nm <FT> = +22.2952 <K_d> = -8.5451
+T00 ERR ...   T =    6 Omega = +13.750177897104 eV  lamdba = +90.18 nm <FT> = +22.2952 <K_d> = -8.5451
 T00 ERR ...
 T00 ERR ...   T =    7 Omega = +13.943357642800 eV  lamdba = +88.93 nm <FT> = +22.3953 <K_d> = -8.4519
 T00 ERR ...
-T00 ERR ...   T =    8 Omega = +14.129606648008 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017
+T00 ERR ...   T =    8 Omega = +14.129606648007 eV  lamdba = +87.76 nm <FT> = +22.7313 <K_d> = -8.6017
 T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%
 T00 ERR ...
-T00 ERR ...   T =    9 Omega = +14.226405980500 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154
+T00 ERR ...   T =    9 Omega = +14.226405980499 eV  lamdba = +87.16 nm <FT> = +22.8418 <K_d> = -8.6154
 T00 ERR ...
 T00 ERR ...   T =   10 Omega = +14.374752757973 eV  lamdba = +86.26 nm <FT> = +22.8660 <K_d> = -8.4913
 T00 ERR ...            HOMO-2   -> LUMO+2    : 56.0%
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:38 Setup Full singlet hamiltonian
-T00 ERR ... 2024-8-28 20:19:38 Davidson Solver using 2 threads.
-T00 ERR ... 2024-8-28 20:19:38 Tolerance : 0.0001
-T00 ERR ... 2024-8-28 20:19:38 DPR Correction
-T00 ERR ... 2024-8-28 20:19:38 Matrix size : 120x120
-T00 ERR ... 2024-8-28 20:19:38 iter     Search Space    Norm
-T00 ERR ... 2024-8-28 20:19:38    0           20         1.28e-01         0.00% converged
-T00 ERR ... 2024-8-28 20:19:38    1           35         1.29e-02         0.00% converged
-T00 ERR ... 2024-8-28 20:19:38    2           50         9.32e-04        40.00% converged
-T00 ERR ... 2024-8-28 20:19:38    3           61         3.38e-05        100.00% converged
-T00 ERR ... 2024-8-28 20:19:38 Davidson converged after 3 iterations.
-T00 ERR ... 2024-8-28 20:19:38-----------------------------------
-T00 ERR ... 2024-8-28 20:19:38- Davidson ran for 0.008150148secs.
-T00 ERR ... 2024-8-28 20:19:38-----------------------------------
-T00 ERR ... 2024-8-28 20:19:38 Solved BSE for singlets
+T00 ERR ... 2024-8-30 5:14:50 Setup Full singlet hamiltonian
+T00 ERR ... 2024-8-30 5:14:50 Davidson Solver using 2 threads.
+T00 ERR ... 2024-8-30 5:14:50 Tolerance : 0.0001
+T00 ERR ... 2024-8-30 5:14:50 DPR Correction
+T00 ERR ... 2024-8-30 5:14:50 Matrix size : 120x120
+T00 ERR ... 2024-8-30 5:14:50 iter      Search Space    Norm
+T00 ERR ... 2024-8-30 5:14:50    0           20          1.28e-01         0.00% converged
+T00 ERR ... 2024-8-30 5:14:50    1           35          1.29e-02         0.00% converged
+T00 ERR ... 2024-8-30 5:14:50    2           50          9.32e-04        40.00% converged
+T00 ERR ... 2024-8-30 5:14:50    3           61          3.38e-05        100.00% converged
+T00 ERR ... 2024-8-30 5:14:50 Davidson converged after 3 iterations.
+T00 ERR ... 2024-8-30 5:14:50-----------------------------------
+T00 ERR ... 2024-8-30 5:14:50- Davidson ran for 0.01004661secs.
+T00 ERR ... 2024-8-30 5:14:50-----------------------------------
+T00 ERR ... 2024-8-30 5:14:50 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.838506640191 eV  lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4087 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911
 T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%
 T00 ERR ...
 T00 ERR ...   S =    2 Omega = +13.899873480357 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1892 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6512 f = +0.2218
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1892 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6512 f = +0.2218
 T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%
 T00 ERR ...
 T00 ERR ...   S =    3 Omega = +13.966246528094 eV  lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1861 <K_d> = -8.5771
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3192 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3192 dz = +0.6421 |d|^2 = +0.9016 f = +0.3085
 T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%
 T00 ERR ...
-T00 ERR ...   S =    4 Omega = +14.551119373006 eV  lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038
+T00 ERR ...   S =    4 Omega = +14.551119373005 eV  lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1704 dy = -0.0703 dz = +0.0444 |d|^2 = +0.0360 f = +0.0128
 T00 ERR ...            HOMO-0   -> LUMO+1    : 77.0%
 T00 ERR ...
-T00 ERR ...   S =    5 Omega = +14.601149540692 eV  lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3233 <K_d> = -8.5043
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0459 dy = +0.1296 dz = +0.2162 |d|^2 = +0.0657 f = +0.0235
+T00 ERR ...   S =    5 Omega = +14.601149540691 eV  lamdba = +84.92 nm <FT> = +22.7821 <K_x> = +0.3233 <K_d> = -8.5043
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0459 dy = -0.1296 dz = -0.2162 |d|^2 = +0.0657 f = +0.0235
 T00 ERR ...            HOMO-1   -> LUMO+1    : 60.6%
 T00 ERR ...
 T00 ERR ...   S =    6 Omega = +14.637535725429 eV  lamdba = +84.71 nm <FT> = +22.8482 <K_x> = +0.2777 <K_d> = -8.4883
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1207 dy = -0.0281 dz = +0.0820 |d|^2 = +0.0221 f = +0.0079
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1207 dy = +0.0281 dz = -0.0820 |d|^2 = +0.0221 f = +0.0079
 T00 ERR ...            HOMO-0   -> LUMO+2    : 55.6%
 T00 ERR ...
-T00 ERR ...   S =    7 Omega = +14.990795226243 eV  lamdba = +82.72 nm <FT> = +22.8544 <K_x> = +0.7066 <K_d> = -8.5701
+T00 ERR ...   S =    7 Omega = +14.990795226242 eV  lamdba = +82.72 nm <FT> = +22.8544 <K_x> = +0.7066 <K_d> = -8.5701
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0540 dy = +0.0879 dz = +0.0593 |d|^2 = +0.0142 f = +0.0052
 T00 ERR ...
-T00 ERR ...   S =    8 Omega = +15.014806800725 eV  lamdba = +82.59 nm <FT> = +22.9069 <K_x> = +0.6670 <K_d> = -8.5590
+T00 ERR ...   S =    8 Omega = +15.014806800724 eV  lamdba = +82.59 nm <FT> = +22.9069 <K_x> = +0.6670 <K_d> = -8.5590
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0177 dy = +0.0439 dz = -0.0303 |d|^2 = +0.0032 f = +0.0012
 T00 ERR ...            HOMO-2   -> LUMO+3    : 70.5%
 T00 ERR ...
@@ -9032,11 +9013,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:39 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-8-28 20:19:39 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-8-28 20:19:39 CG: #iterations: 1, estimated error: 1.15274917443e-05
+T00 ERR ... 2024-8-30 5:14:50 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-8-30 5:14:50 Starting Solving for classical polarization with 1380 degrees of freedom.
+

+

+

+

+

+

+
+
+T00 ERR ... 2024-8-30 5:14:50 CG: #iterations: 1, estimated error: 1.15274917814e-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 ... 2024-8-28 20:19:39 Evaluating staticregion 2
-T00 ERR ... 2024-8-28 20:19:39 Writing checkpoint to checkpoint_iter_11.hdf5
+T00 ERR ... 2024-8-30 5:14:50 Evaluating staticregion 2
+T00 ERR ... 2024-8-30 5:14:50 Writing checkpoint to checkpoint_iter_11.hdf5
 

 

 

@@ -9062,23 +9051,23 @@ 
QMMM calculations
 
 
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.075990625e-06 RMS Dmat=3.268857231e-05 MaxDmat=0.0001881162352
-T00 ERR ... 2024-8-28 20:19:39 Region:polarregion 1 is converged deltaE=3.385795546e-07
-T00 ERR ... 2024-8-28 20:19:39 --Total Energy all regions -39.72067494
-T00 ERR ... 2024-8-28 20:19:39 --Inter Region SCF Iteration 12 of 50
-T00 ERR ... 2024-8-28 20:19:39 Evaluating qmregion 0
-T00 ERR ... 2024-8-28 20:19:39 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-8-28 20:19:39 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.075990568e-06 RMS Dmat=3.268857254e-05 MaxDmat=0.0001881162365
+T00 ERR ... 2024-8-30 5:14:50 Region:polarregion 1 is converged deltaE=3.385795571e-07
+T00 ERR ... 2024-8-30 5:14:50 --Total Energy all regions -39.72067494
+T00 ERR ... 2024-8-30 5:14:50 --Inter Region SCF Iteration 12 of 50
+T00 ERR ... 2024-8-30 5:14:50 Evaluating qmregion 0
+T00 ERR ... 2024-8-30 5:14:50 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-8-30 5:14:50 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-8-28 20:19:39 Using 2 threads
-T00 ERR ... 2024-8-28 20:19:39 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-8-30 5:14:50 Using 2 threads
+T00 ERR ... 2024-8-30 5:14:50 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2024-8-28 20:19:39 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-8-30 5:14:50 Loaded DFT Basis Set 3-21G with 17 functions
 

 

 

@@ -9087,11 +9076,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:39 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-8-28 20:19:39 Total number of electrons: 10
-T00 ERR ... 2024-8-28 20:19:39 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-8-28 20:19:39 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-8-28 20:19:39 Convergence Options:
+T00 ERR ... 2024-8-30 5:14:50 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-8-30 5:14:50 Total number of electrons: 10
+T00 ERR ... 2024-8-30 5:14:50 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-8-30 5:14:50 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-8-30 5:14:50 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -9101,10 +9090,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:39 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-28 20:19:39 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-8-28 20:19:39 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-8-30 5:14:50 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-30 5:14:50 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-8-30 5:14:50 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-8-30 5:14:50 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -9176,9 +9166,8 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:39 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-8-28 20:19:39 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-28 20:19:39 Calculating atom density for C
+T00 ERR ... 2024-8-30 5:14:50 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-30 5:14:50 Calculating atom density for C
 

 

 

@@ -9187,7 +9176,7 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:40 Calculating atom density for H
+T00 ERR ... 2024-8-30 5:14:51 Calculating atom density for H
 

 

 

@@ -9196,10 +9185,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:40 STARTING SCF cycle
+T00 ERR ... 2024-8-30 5:14:51 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:40 Iteration 1 of 100
+T00 ERR ... 2024-8-30 5:14:51 Iteration 1 of 100
 

 

 

@@ -9208,11 +9197,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.1456579855
-T00 ERR ... 2024-8-28 20:19:40 DIIs error 0.219656567285
-T00 ERR ... 2024-8-28 20:19:40 Delta Etot 0
+T00 ERR ... 2024-8-30 5:14:51 Total Energy -40.1456579855
+T00 ERR ... 2024-8-30 5:14:51 DIIs error 0.219656567285
+T00 ERR ... 2024-8-30 5:14:51 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:40 Iteration 2 of 100
+T00 ERR ... 2024-8-30 5:14:51 Iteration 2 of 100
 

 
 

@@ -9221,11 +9210,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.1815763865
-T00 ERR ... 2024-8-28 20:19:40 DIIs error 0.128764126699
-T00 ERR ... 2024-8-28 20:19:40 Delta Etot -0.0359184009341
+T00 ERR ... 2024-8-30 5:14:51 Total Energy -40.1815763865
+T00 ERR ... 2024-8-30 5:14:51 DIIs error 0.128764126699
+T00 ERR ... 2024-8-30 5:14:51 Delta Etot -0.0359184009342
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:40 Iteration 3 of 100
+T00 ERR ... 2024-8-30 5:14:51 Iteration 3 of 100
 

 
 

@@ -9234,11 +9223,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.1980506123
-T00 ERR ... 2024-8-28 20:19:40 DIIs error 0.0793380633948
-T00 ERR ... 2024-8-28 20:19:40 Delta Etot -0.0164742257933
+T00 ERR ... 2024-8-30 5:14:51 Total Energy -40.1980506123
+T00 ERR ... 2024-8-30 5:14:51 DIIs error 0.0793380633948
+T00 ERR ... 2024-8-30 5:14:51 Delta Etot -0.0164742257932
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:40 Iteration 4 of 100
+T00 ERR ... 2024-8-30 5:14:51 Iteration 4 of 100
 

 
 

@@ -9247,11 +9236,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.2287113281
-T00 ERR ... 2024-8-28 20:19:40 DIIs error 0.02961856188
-T00 ERR ... 2024-8-28 20:19:40 Delta Etot -0.030660715859
+T00 ERR ... 2024-8-30 5:14:51 Total Energy -40.2287113281
+T00 ERR ... 2024-8-30 5:14:51 DIIs error 0.02961856188
+T00 ERR ... 2024-8-30 5:14:51 Delta Etot -0.030660715859
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:40 Iteration 5 of 100
+T00 ERR ... 2024-8-30 5:14:51 Iteration 5 of 100
 

 
 

@@ -9260,11 +9249,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.2286034464
-T00 ERR ... 2024-8-28 20:19:40 DIIs error 0.0311986091432
-T00 ERR ... 2024-8-28 20:19:40 Delta Etot 0.000107881764414
+T00 ERR ... 2024-8-30 5:14:51 Total Energy -40.2286034464
+T00 ERR ... 2024-8-30 5:14:51 DIIs error 0.0311986091432
+T00 ERR ... 2024-8-30 5:14:51 Delta Etot 0.000107881764393
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:40 Iteration 6 of 100
+T00 ERR ... 2024-8-30 5:14:51 Iteration 6 of 100
 

 
 

@@ -9273,11 +9262,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.2309547769
-T00 ERR ... 2024-8-28 20:19:40 DIIs error 0.000318946011596
-T00 ERR ... 2024-8-28 20:19:40 Delta Etot -0.00235133052117
+T00 ERR ... 2024-8-30 5:14:51 Total Energy -40.2309547769
+T00 ERR ... 2024-8-30 5:14:51 DIIs error 0.000318946011543
+T00 ERR ... 2024-8-30 5:14:51 Delta Etot -0.00235133052109
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:40 Iteration 7 of 100
+T00 ERR ... 2024-8-30 5:14:51 Iteration 7 of 100
 

 
 

@@ -9286,11 +9275,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.2309550318
-T00 ERR ... 2024-8-28 20:19:40 DIIs error 2.04296438056e-05
-T00 ERR ... 2024-8-28 20:19:40 Delta Etot -2.54894530372e-07
+T00 ERR ... 2024-8-30 5:14:52 Total Energy -40.2309550318
+T00 ERR ... 2024-8-30 5:14:52 DIIs error 2.04296438118e-05
+T00 ERR ... 2024-8-30 5:14:52 Delta Etot -2.54894573004e-07
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:40 Iteration 8 of 100
+T00 ERR ... 2024-8-30 5:14:52 Iteration 8 of 100
 

 
 

@@ -9299,11 +9288,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.230955032
-T00 ERR ... 2024-8-28 20:19:40 DIIs error 1.08203845852e-05
-T00 ERR ... 2024-8-28 20:19:40 Delta Etot -2.43069564476e-10
+T00 ERR ... 2024-8-30 5:14:52 Total Energy -40.230955032
+T00 ERR ... 2024-8-30 5:14:52 DIIs error 1.08203845918e-05
+T00 ERR ... 2024-8-30 5:14:52 Delta Etot -2.43055353621e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:40 Iteration 9 of 100
+T00 ERR ... 2024-8-30 5:14:52 Iteration 9 of 100
 

 
 

@@ -9312,11 +9301,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.2309550324
-T00 ERR ... 2024-8-28 20:19:40 DIIs error 3.50016891447e-06
-T00 ERR ... 2024-8-28 20:19:40 Delta Etot -3.88816090435e-10
+T00 ERR ... 2024-8-30 5:14:52 Total Energy -40.2309550324
+T00 ERR ... 2024-8-30 5:14:52 DIIs error 3.50016894443e-06
+T00 ERR ... 2024-8-30 5:14:52 Delta Etot -3.88787668726e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:40 Iteration 10 of 100
+T00 ERR ... 2024-8-30 5:14:52 Iteration 10 of 100
 

 
 

@@ -9325,11 +9314,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.2309550325
-T00 ERR ... 2024-8-28 20:19:40 DIIs error 9.09461752388e-07
-T00 ERR ... 2024-8-28 20:19:40 Delta Etot -4.52970994047e-11
+T00 ERR ... 2024-8-30 5:14:52 Total Energy -40.2309550325
+T00 ERR ... 2024-8-30 5:14:52 DIIs error 9.0946177128e-07
+T00 ERR ... 2024-8-30 5:14:52 Delta Etot -4.53610482509e-11
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:40 Iteration 11 of 100
+T00 ERR ... 2024-8-30 5:14:52 Iteration 11 of 100
 

 
 

@@ -9338,13 +9327,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:41 Total Energy -40.2309550325
-T00 ERR ... 2024-8-28 20:19:41 DIIs error 1.3628518055e-09
-T00 ERR ... 2024-8-28 20:19:41 Delta Etot -3.01270119962e-12
-T00 ERR ... 2024-8-28 20:19:41 Total Energy has converged to -3.0127012e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36285181e-09
-T00 ERR ... 2024-8-28 20:19:41 Final Single Point Energy -40.2309550325 Ha
-T00 ERR ... 2024-8-28 20:19:41 Final Local Exc contribution -5.18429662116 Ha
-T00 ERR ... 2024-8-28 20:19:41 Final Non Local Ex contribution -1.63926628625 Ha
+T00 ERR ... 2024-8-30 5:14:52 Total Energy -40.2309550325
+T00 ERR ... 2024-8-30 5:14:52 DIIs error 1.36284056067e-09
+T00 ERR ... 2024-8-30 5:14:52 Delta Etot -3.01270119962e-12
+T00 ERR ... 2024-8-30 5:14:52 Total Energy has converged to -3.0127012e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36284056e-09
+T00 ERR ... 2024-8-30 5:14:52 Final Single Point Energy -40.2309550325 Ha
+T00 ERR ... 2024-8-30 5:14:52 Final Local Exc contribution -5.18429662116 Ha
+T00 ERR ... 2024-8-30 5:14:52 Final Non Local Ex contribution -1.63926628625 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479482359
@@ -9364,17 +9353,17 @@ 
QMMM calculations
@@ -9411,8 +9395,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:41 Calculated Mmn_beta (3-center-repulsion x orbitals)
-T00 ERR ... 2024-8-28 20:19:41 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-30 5:14:52 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2024-8-30 5:14:52 Filled DFT Basis of size 17
+T00 ERR ... 2024-8-30 5:14:52 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2024-8-30 5:14:52 Filled Auxbasis of size 104
+T00 ERR ... 2024-8-30 5:14:52 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-30 5:14:52 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-30 5:14:52 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -9421,10 +9410,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:41 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-8-28 20:19:41 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-8-28 20:19:41 Calculated Hartree exchange contribution
-T00 ERR ... 2024-8-28 20:19:41 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-8-30 5:14:52 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-8-30 5:14:52 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-8-30 5:14:52 Calculated Hartree exchange contribution
+T00 ERR ... 2024-8-30 5:14:52 Scissor shifting DFT energies by: 0 Hrt
 

 
 

@@ -9452,8 +9441,8 @@ 
QMMM calculations
-

-

-

-
-
-T00 ERR ... 2024-8-28 20:19:41 Davidson converged after 3 iterations.
-T00 ERR ... 2024-8-28 20:19:41-----------------------------------
-T00 ERR ... 2024-8-28 20:19:41- Davidson ran for 0.008187106secs.
-T00 ERR ... 2024-8-28 20:19:41-----------------------------------
-T00 ERR ... 2024-8-28 20:19:41 Solved BSE for singlets
+T00 ERR ... 2024-8-30 5:14:52 Setup Full singlet hamiltonian
+T00 ERR ... 2024-8-30 5:14:52 Davidson Solver using 2 threads.
+T00 ERR ... 2024-8-30 5:14:52 Tolerance : 0.0001
+T00 ERR ... 2024-8-30 5:14:52 DPR Correction
+T00 ERR ... 2024-8-30 5:14:52 Matrix size : 120x120
+T00 ERR ... 2024-8-30 5:14:52 iter      Search Space    Norm
+T00 ERR ... 2024-8-30 5:14:52    0           20          1.28e-01         0.00% converged
+T00 ERR ... 2024-8-30 5:14:52    1           35          1.29e-02         0.00% converged
+T00 ERR ... 2024-8-30 5:14:52    2           50          9.32e-04        40.00% converged
+T00 ERR ... 2024-8-30 5:14:52    3           61          3.38e-05        100.00% converged
+T00 ERR ... 2024-8-30 5:14:52 Davidson converged after 3 iterations.
+T00 ERR ... 2024-8-30 5:14:52-----------------------------------
+T00 ERR ... 2024-8-30 5:14:52- Davidson ran for 0.008208245secs.
+T00 ERR ... 2024-8-30 5:14:52-----------------------------------
+T00 ERR ... 2024-8-30 5:14:52 Solved BSE for singlets
 T00 ERR ...   ====== singlet energies (eV) ======
 T00 ERR ...   S =    1 Omega = +13.838499953470 eV  lamdba = +89.61 nm <FT> = +21.2209 <K_x> = +0.9775 <K_d> = -8.3599
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5303 dy = +0.4087 dz = -0.3397 |d|^2 = +0.5637 f = +0.1911
 T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%
 T00 ERR ...
 T00 ERR ...   S =    2 Omega = +13.899865540830 eV  lamdba = +89.21 nm <FT> = +21.2939 <K_x> = +1.0286 <K_d> = -8.4226
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1892 dy = -0.6258 dz = -0.4730 |d|^2 = +0.6512 f = +0.2217
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1892 dy = +0.6258 dz = +0.4730 |d|^2 = +0.6512 f = +0.2217
 T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%
 T00 ERR ...
 T00 ERR ...   S =    3 Omega = +13.966251916705 eV  lamdba = +88.79 nm <FT> = +21.3573 <K_x> = +1.1861 <K_d> = -8.5772
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3193 dz = +0.6421 |d|^2 = +0.9016 f = +0.3085
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3193 dz = -0.6421 |d|^2 = +0.9016 f = +0.3085
 T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%
 T00 ERR ...
 T00 ERR ...   S =    4 Omega = +14.551114195996 eV  lamdba = +85.22 nm <FT> = +22.7161 <K_x> = +0.3388 <K_d> = -8.5038
@@ -9574,11 +9555,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:41 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-8-28 20:19:41 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-8-28 20:19:41 CG: #iterations: 0, estimated error: 2.59639220384e-05
+T00 ERR ... 2024-8-30 5:14:52 Evaluating interaction between polarregion 1 and staticregion 2
+T00 ERR ... 2024-8-30 5:14:52 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-8-30 5:14:52 CG: #iterations: 0, estimated error: 2.59639219685e-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 ... 2024-8-28 20:19:41 Evaluating staticregion 2
-T00 ERR ... 2024-8-28 20:19:41 Writing checkpoint to checkpoint_iter_12.hdf5
+T00 ERR ... 2024-8-30 5:14:52 Evaluating staticregion 2
+T00 ERR ... 2024-8-30 5:14:52 Writing checkpoint to checkpoint_iter_12.hdf5
 

 

 

@@ -9604,28 +9585,36 @@ 
QMMM calculations
 
 
-T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.05740091e-07 RMS Dmat=1.562126853e-05 MaxDmat=8.998904023e-05
-T00 ERR ... 2024-8-28 20:19:41 Region:polarregion 1 is converged deltaE=1.407804563e-07
-T00 ERR ... 2024-8-28 20:19:41 --Total Energy all regions -39.72067419
-T00 ERR ... 2024-8-28 20:19:41 --Inter Region SCF Iteration 13 of 50
-T00 ERR ... 2024-8-28 20:19:41 Evaluating qmregion 0
-T00 ERR ... 2024-8-28 20:19:41 Evaluating interaction between qmregion 0 and polarregion 1
-T00 ERR ... 2024-8-28 20:19:41 Evaluating interaction between qmregion 0 and staticregion 2
+T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.057400768e-07 RMS Dmat=1.562126844e-05 MaxDmat=8.998903967e-05
+T00 ERR ... 2024-8-30 5:14:52 Region:polarregion 1 is converged deltaE=1.407804555e-07
+T00 ERR ... 2024-8-30 5:14:52 --Total Energy all regions -39.72067419
+T00 ERR ... 2024-8-30 5:14:52 --Inter Region SCF Iteration 13 of 50
+T00 ERR ... 2024-8-30 5:14:52 Evaluating qmregion 0
+T00 ERR ... 2024-8-30 5:14:52 Evaluating interaction between qmregion 0 and polarregion 1
+T00 ERR ... 2024-8-30 5:14:52 Evaluating interaction between qmregion 0 and staticregion 2
 T00 ERR ... Running DFT calculation
-T00 ERR ... 2024-8-28 20:19:41 Using 2 threads
-T00 ERR ... 2024-8-28 20:19:41 Using native Eigen implementation, no BLAS overload
+T00 ERR ... 2024-8-30 5:14:52 Using 2 threads
+T00 ERR ... 2024-8-30 5:14:52 Using native Eigen implementation, no BLAS overload
 T00 ERR ...  Molecule Coordinates [A]
 T00 ERR ...   C   +30.3000 +1.2704 +5.5205
 T00 ERR ...   H   +31.2392 +1.4802 +6.0301
 T00 ERR ...   H   +30.4910 +0.6554 +4.6433
 T00 ERR ...   H   +29.8500 +2.2100 +5.2100
 T00 ERR ...   H   +29.6200 +0.7500 +6.2000
-T00 ERR ... 2024-8-28 20:19:41 Loaded DFT Basis Set 3-21G with 17 functions
-T00 ERR ... 2024-8-28 20:19:41 Loaded AUX Basis Set aux-def2-svp with 104 functions
-T00 ERR ... 2024-8-28 20:19:41 Total number of electrons: 10
-T00 ERR ... 2024-8-28 20:19:41 Smallest value of AOOverlap matrix is 0.03364074275
-T00 ERR ... 2024-8-28 20:19:41 Removed 0 basisfunction from inverse overlap matrix
-T00 ERR ... 2024-8-28 20:19:41 Convergence Options:
+

+

+

+

+

+

+
+
+T00 ERR ... 2024-8-30 5:14:52 Loaded DFT Basis Set 3-21G with 17 functions
+T00 ERR ... 2024-8-30 5:14:52 Loaded AUX Basis Set aux-def2-svp with 104 functions
+T00 ERR ... 2024-8-30 5:14:52 Total number of electrons: 10
+T00 ERR ... 2024-8-30 5:14:52 Smallest value of AOOverlap matrix is 0.03364074275
+T00 ERR ... 2024-8-30 5:14:52 Removed 0 basisfunction from inverse overlap matrix
+T00 ERR ... 2024-8-30 5:14:52 Convergence Options:
 T00 ERR ...              Delta E [Ha]: 1e-07
 T00 ERR ...              DIIS max error: 1e-07
 T00 ERR ...              DIIS histlength: 20
@@ -9635,10 +9624,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:41 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-28 20:19:41 Nuclei-external site interaction energy 0.0204347161
-T00 ERR ... 2024-8-28 20:19:41 Using hybrid functional with alpha=0.25
-T00 ERR ... 2024-8-28 20:19:41 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-8-28 20:19:41 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-28 20:19:41 Calculating atom density for C
+T00 ERR ... 2024-8-30 5:14:53 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-30 5:14:53 Nuclei-external site interaction energy 0.0204347161
+T00 ERR ... 2024-8-30 5:14:53 Using hybrid functional with alpha=0.25
 

 

 

@@ -9713,7 +9699,9 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:42 Calculating atom density for H
+T00 ERR ... 2024-8-30 5:14:53 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-30 5:14:53 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-30 5:14:53 Calculating atom density for C
 

 

 

@@ -9722,10 +9710,19 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:42 STARTING SCF cycle
+T00 ERR ... 2024-8-30 5:14:53 Calculating atom density for H
+

+
+

+

+

+

+
+
+T00 ERR ... 2024-8-30 5:14:53 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:42 Iteration 1 of 100
+T00 ERR ... 2024-8-30 5:14:53 Iteration 1 of 100
 

 

 

@@ -9734,11 +9731,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:42 Total Energy -40.1456570578
-T00 ERR ... 2024-8-28 20:19:42 DIIs error 0.219656567344
-T00 ERR ... 2024-8-28 20:19:42 Delta Etot 0
+T00 ERR ... 2024-8-30 5:14:53 Total Energy -40.1456570578
+T00 ERR ... 2024-8-30 5:14:53 DIIs error 0.219656567344
+T00 ERR ... 2024-8-30 5:14:53 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:42 Iteration 2 of 100
+T00 ERR ... 2024-8-30 5:14:53 Iteration 2 of 100
 

 
 

@@ -9747,11 +9744,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:42 Total Energy -40.1815754588
-T00 ERR ... 2024-8-28 20:19:42 DIIs error 0.128764126813
-T00 ERR ... 2024-8-28 20:19:42 Delta Etot -0.0359184010677
+T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.1815754588
+T00 ERR ... 2024-8-30 5:14:54 DIIs error 0.128764126813
+T00 ERR ... 2024-8-30 5:14:54 Delta Etot -0.0359184010677
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:42 Iteration 3 of 100
+T00 ERR ... 2024-8-30 5:14:54 Iteration 3 of 100
 

 
 

@@ -9760,11 +9757,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:42 Total Energy -40.1980496847
-T00 ERR ... 2024-8-28 20:19:42 DIIs error 0.0793380634538
-T00 ERR ... 2024-8-28 20:19:42 Delta Etot -0.016474225885
+T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.1980496847
+T00 ERR ... 2024-8-30 5:14:54 DIIs error 0.0793380634538
+T00 ERR ... 2024-8-30 5:14:54 Delta Etot -0.016474225885
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:42 Iteration 4 of 100
+T00 ERR ... 2024-8-30 5:14:54 Iteration 4 of 100
 

 
 

@@ -9773,11 +9770,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:42 Total Energy -40.2287104007
-T00 ERR ... 2024-8-28 20:19:42 DIIs error 0.0296185567801
-T00 ERR ... 2024-8-28 20:19:42 Delta Etot -0.0306607159878
+T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.2287104007
+T00 ERR ... 2024-8-30 5:14:54 DIIs error 0.0296185567801
+T00 ERR ... 2024-8-30 5:14:54 Delta Etot -0.0306607159877
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:42 Iteration 5 of 100
+T00 ERR ... 2024-8-30 5:14:54 Iteration 5 of 100
 

 
 

@@ -9786,11 +9783,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:42 Total Energy -40.228602519
-T00 ERR ... 2024-8-28 20:19:42 DIIs error 0.0311986040824
-T00 ERR ... 2024-8-28 20:19:42 Delta Etot 0.000107881740554
+T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.228602519
+T00 ERR ... 2024-8-30 5:14:54 DIIs error 0.0311986040824
+T00 ERR ... 2024-8-30 5:14:54 Delta Etot 0.00010788174054
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:42 Iteration 6 of 100
+T00 ERR ... 2024-8-30 5:14:54 Iteration 6 of 100
 

 
 

@@ -9799,11 +9796,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:43 Total Energy -40.2309538495
-T00 ERR ... 2024-8-28 20:19:43 DIIs error 0.000318945907406
-T00 ERR ... 2024-8-28 20:19:43 Delta Etot -0.00235133051962
+T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.2309538495
+T00 ERR ... 2024-8-30 5:14:54 DIIs error 0.00031894590739
+T00 ERR ... 2024-8-30 5:14:54 Delta Etot -0.00235133051963
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:43 Iteration 7 of 100
+T00 ERR ... 2024-8-30 5:14:54 Iteration 7 of 100
 

 
 

@@ -9812,11 +9809,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:43 Total Energy -40.2309541044
-T00 ERR ... 2024-8-28 20:19:43 DIIs error 2.04295313128e-05
-T00 ERR ... 2024-8-28 20:19:43 Delta Etot -2.54894416685e-07
+T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.2309541044
+T00 ERR ... 2024-8-30 5:14:54 DIIs error 2.04295312907e-05
+T00 ERR ... 2024-8-30 5:14:54 Delta Etot -2.54894473528e-07
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:43 Iteration 8 of 100
+T00 ERR ... 2024-8-30 5:14:54 Iteration 8 of 100
 

 
 

@@ -9825,11 +9822,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:43 Total Energy -40.2309541046
-T00 ERR ... 2024-8-28 20:19:43 DIIs error 1.08203733641e-05
-T00 ERR ... 2024-8-28 20:19:43 Delta Etot -2.43034037339e-10
+T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.2309541046
+T00 ERR ... 2024-8-30 5:14:54 DIIs error 1.08203733818e-05
+T00 ERR ... 2024-8-30 5:14:54 Delta Etot -2.4300561563e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:43 Iteration 9 of 100
+T00 ERR ... 2024-8-30 5:14:54 Iteration 9 of 100
 

 
 

@@ -9838,11 +9835,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:43 Total Energy -40.230954105
-T00 ERR ... 2024-8-28 20:19:43 DIIs error 3.50031735783e-06
-T00 ERR ... 2024-8-28 20:19:43 Delta Etot -3.88858722999e-10
+T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.230954105
+T00 ERR ... 2024-8-30 5:14:54 DIIs error 3.50031739079e-06
+T00 ERR ... 2024-8-30 5:14:54 Delta Etot -3.88851617572e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:43 Iteration 10 of 100
+T00 ERR ... 2024-8-30 5:14:54 Iteration 10 of 100
 

 
 

@@ -9851,11 +9848,11 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:43 Total Energy -40.2309541051
-T00 ERR ... 2024-8-28 20:19:43 DIIs error 9.09470085199e-07
-T00 ERR ... 2024-8-28 20:19:43 Delta Etot -4.53681536783e-11
+T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.2309541051
+T00 ERR ... 2024-8-30 5:14:54 DIIs error 9.09470106791e-07
+T00 ERR ... 2024-8-30 5:14:54 Delta Etot -4.53397319689e-11
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:19:43 Iteration 11 of 100
+T00 ERR ... 2024-8-30 5:14:54 Iteration 11 of 100
 

 
 

@@ -9864,13 +9861,13 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:43 Total Energy -40.2309541051
-T00 ERR ... 2024-8-28 20:19:43 DIIs error 1.36280349614e-09
-T00 ERR ... 2024-8-28 20:19:43 Delta Etot -2.97006863548e-12
-T00 ERR ... 2024-8-28 20:19:43 Total Energy has converged to -2.97006864e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3628035e-09
-T00 ERR ... 2024-8-28 20:19:43 Final Single Point Energy -40.2309541051 Ha
-T00 ERR ... 2024-8-28 20:19:43 Final Local Exc contribution -5.18429662085 Ha
-T00 ERR ... 2024-8-28 20:19:43 Final Non Local Ex contribution -1.63926628612 Ha
+T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.2309541051
+T00 ERR ... 2024-8-30 5:14:54 DIIs error 1.3628041905e-09
+T00 ERR ... 2024-8-30 5:14:54 Delta Etot -3.00559577227e-12
+T00 ERR ... 2024-8-30 5:14:54 Total Energy has converged to -3.00559577e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36280419e-09
+T00 ERR ... 2024-8-30 5:14:54 Final Single Point Energy -40.2309541051 Ha
+T00 ERR ... 2024-8-30 5:14:54 Final Local Exc contribution -5.18429662085 Ha
+T00 ERR ... 2024-8-30 5:14:54 Final Non Local Ex contribution -1.63926628612 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -10.1479481419
@@ -9890,25 +9887,17 @@ 
QMMM calculations
-

-

-

-
-
-T00 ERR ... 2024-8-28 20:19:43 DFT calculation took 1.808815775 seconds.
-T00 ERR ... 2024-8-28 20:19:43 RPA level range [0:16]
-T00 ERR ... 2024-8-28 20:19:43 GW  level range [0:16]
-T00 ERR ... 2024-8-28 20:19:43 BSE level range occ[0:4]  virt[5:16]
+T00 ERR ... 2024-8-30 5:14:54 DFT calculation took 1.813062606 seconds.
+T00 ERR ... 2024-8-30 5:14:54 RPA level range [0:16]
+T00 ERR ... 2024-8-30 5:14:54 GW  level range [0:16]
+T00 ERR ... 2024-8-30 5:14:54 BSE level range occ[0:4]  virt[5:16]
 T00 ERR ...  BSE type: full
-T00 ERR ... 2024-8-28 20:19:43 BSE Hamiltonian has size 120x120
+T00 ERR ... 2024-8-30 5:14:54 BSE Hamiltonian has size 120x120
 T00 ERR ...  BSE without Hqp offdiagonal elements
 T00 ERR ...  Running GW as: G0W0
 T00 ERR ...  qp_sc_limit [Hartree]: 1e-05
@@ -9923,22 +9912,18 @@ 
QMMM calculations
@@ -9947,10 +9932,10 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:43 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-8-28 20:19:43 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-8-28 20:19:43 Calculated Hartree exchange contribution
-T00 ERR ... 2024-8-28 20:19:43 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-8-30 5:14:54 Filled Auxbasis of size 104
+T00 ERR ... 2024-8-30 5:14:54 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-30 5:14:54 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-30 5:14:54 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 

 

@@ -9959,6 +9944,10 @@ 
QMMM calculations
 
 
+T00 ERR ... 2024-8-30 5:14:54 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-8-30 5:14:54 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-8-30 5:14:54 Calculated Hartree exchange contribution
+T00 ERR ... 2024-8-30 5:14:54 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
@@ -9978,8 +9967,8 @@ 
QMMM calculations
+

+

+

+
+
+T00 ERR ... 2024-8-30 5:14:54 Setup Full triplet hamiltonian
+T00 ERR ... 2024-8-30 5:14:54 Davidson Solver using 2 threads.
+T00 ERR ... 2024-8-30 5:14:54 Tolerance : 0.0001
+T00 ERR ... 2024-8-30 5:14:54 DPR Correction
+T00 ERR ... 2024-8-30 5:14:54 Matrix size : 120x120
+T00 ERR ... 2024-8-30 5:14:54 iter      Search Space    Norm
+T00 ERR ... 2024-8-30 5:14:54    0           20          1.28e-01         0.00% converged
+T00 ERR ... 2024-8-30 5:14:54    1           35          1.41e-02         0.00% converged
+T00 ERR ... 2024-8-30 5:14:54    2           50          8.59e-04        10.00% converged
+T00 ERR ... 2024-8-30 5:14:54    3           62          2.81e-05        100.00% converged
+T00 ERR ... 2024-8-30 5:14:54 Davidson converged after 3 iterations.
+T00 ERR ... 2024-8-30 5:14:54-----------------------------------
+T00 ERR ... 2024-8-30 5:14:54- Davidson ran for 0.009856747secs.
+T00 ERR ... 2024-8-30 5:14:54-----------------------------------
+T00 ERR ... 2024-8-30 5:14:54 Solved BSE for triplets
 T00 ERR ...   ====== triplet energies (eV) ======
-T00 ERR ...   T =    1 Omega = +11.590322009246 eV  lamdba = +106.99 nm <FT> = +22.7896 <K_d> = -11.1994
+T00 ERR ...   T =    1 Omega = +11.590322009247 eV  lamdba = +106.99 nm <FT> = +22.7896 <K_d> = -11.1994
 T00 ERR ...
 T00 ERR ...   T =    2 Omega = +11.768478789870 eV  lamdba = +105.37 nm <FT> = +22.9508 <K_d> = -11.1824
 T00 ERR ...
@@ -10028,42 +10025,42 @@ 
QMMM calculations
 
 
-T00 ERR ... 2024-8-28 20:19:43 Evaluating interaction between polarregion 1 and staticregion 2
-T00 ERR ... 2024-8-28 20:19:43 Starting Solving for classical polarization with 1380 degrees of freedom.
-T00 ERR ... 2024-8-28 20:19:43 CG: #iterations: 0, estimated error: 1.32052617853e-05
+T00 ERR ... 2024-8-30 5:14:55 Evaluating interaction between polarregion 1 and staticregion 2
+

+

+

+

+

+

+
+
+T00 ERR ... 2024-8-30 5:14:55 Starting Solving for classical polarization with 1380 degrees of freedom.
+T00 ERR ... 2024-8-30 5:14:55 CG: #iterations: 0, estimated error: 1.3205261581e-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 ... 2024-8-28 20:19:43 Evaluating staticregion 2
-T00 ERR ... 2024-8-28 20:19:43 Writing checkpoint to checkpoint_iter_13.hdf5
+T00 ERR ... 2024-8-30 5:14:55 Evaluating staticregion 2
+T00 ERR ... 2024-8-30 5:14:55 Writing checkpoint to checkpoint_iter_13.hdf5
 

 

 

@@ -10122,10 +10127,10 @@ 
QMMM calculations
 
 
-T00 ERR ...  Region:qmregion 0 is converged deltaE=8.250861967e-07 RMS Dmat=6.674984019e-06 MaxDmat=3.834895767e-05
-T00 ERR ... 2024-8-28 20:19:44 Region:polarregion 1 is converged deltaE=8.901880427e-08
-T00 ERR ... 2024-8-28 20:19:44 --Total Energy all regions -39.72067327
-T00 ERR ... 2024-8-28 20:19:44 Job converged after 13 iterations.
+T00 ERR ...  Region:qmregion 0 is converged deltaE=8.250862109e-07 RMS Dmat=6.67498384e-06 MaxDmat=3.834895664e-05
+T00 ERR ... 2024-8-30 5:14:55 Region:polarregion 1 is converged deltaE=8.901880194e-08
+T00 ERR ... 2024-8-30 5:14:55 --Total Energy all regions -39.72067327
+T00 ERR ... 2024-8-30 5:14:55 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 45990b1d2..dcae165b9 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": "2024-08-28T20:18:29.043114Z",
-     "iopub.status.busy": "2024-08-28T20:18:29.042933Z",
-     "iopub.status.idle": "2024-08-28T20:18:29.172241Z",
-     "shell.execute_reply": "2024-08-28T20:18:29.171704Z"
+     "iopub.execute_input": "2024-08-30T05:13:39.938198Z",
+     "iopub.status.busy": "2024-08-30T05:13:39.938003Z",
+     "iopub.status.idle": "2024-08-30T05:13:40.068572Z",
+     "shell.execute_reply": "2024-08-30T05:13:40.067906Z"
     }
    },
    "outputs": [
@@ -61,7 +61,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Runs excitation/charge transport tools\r\n",
       "\r\n",
@@ -117,10 +117,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:18:29.175448Z",
-     "iopub.status.busy": "2024-08-28T20:18:29.175075Z",
-     "iopub.status.idle": "2024-08-28T20:18:29.285620Z",
-     "shell.execute_reply": "2024-08-28T20:18:29.284967Z"
+     "iopub.execute_input": "2024-08-30T05:13:40.072020Z",
+     "iopub.status.busy": "2024-08-30T05:13:40.071789Z",
+     "iopub.status.idle": "2024-08-30T05:13:40.182905Z",
+     "shell.execute_reply": "2024-08-30T05:13:40.182161Z"
     }
    },
    "outputs": [],
@@ -147,10 +147,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:18:29.288834Z",
-     "iopub.status.busy": "2024-08-28T20:18:29.288306Z",
-     "iopub.status.idle": "2024-08-28T20:18:30.472293Z",
-     "shell.execute_reply": "2024-08-28T20:18:30.471631Z"
+     "iopub.execute_input": "2024-08-30T05:13:40.186361Z",
+     "iopub.status.busy": "2024-08-30T05:13:40.185953Z",
+     "iopub.status.idle": "2024-08-30T05:13:41.394073Z",
+     "shell.execute_reply": "2024-08-30T05:13:41.393407Z"
     }
    },
    "outputs": [
@@ -165,7 +165,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_map, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_map, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\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"
@@ -213,10 +213,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:18:30.475408Z",
-     "iopub.status.busy": "2024-08-28T20:18:30.475006Z",
-     "iopub.status.idle": "2024-08-28T20:18:31.554223Z",
-     "shell.execute_reply": "2024-08-28T20:18:31.553570Z"
+     "iopub.execute_input": "2024-08-30T05:13:41.397669Z",
+     "iopub.status.busy": "2024-08-30T05:13:41.397259Z",
+     "iopub.status.idle": "2024-08-30T05:13:42.498510Z",
+     "shell.execute_reply": "2024-08-30T05:13:42.497822Z"
     }
    },
    "outputs": [
@@ -231,7 +231,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... mapchecker\r\n",
@@ -245,13 +245,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      ".... \r\n"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
+      ".... \r\n",
       "... mapchecker\r\n",
       " Using 1 threads\r\n",
       "Writing segments to md_segments_step_0.pdb\r\n",
@@ -310,10 +304,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:18:31.557435Z",
-     "iopub.status.busy": "2024-08-28T20:18:31.557046Z",
-     "iopub.status.idle": "2024-08-28T20:18:33.150057Z",
-     "shell.execute_reply": "2024-08-28T20:18:33.149385Z"
+     "iopub.execute_input": "2024-08-30T05:13:42.502049Z",
+     "iopub.status.busy": "2024-08-30T05:13:42.501554Z",
+     "iopub.status.idle": "2024-08-30T05:13:43.753016Z",
+     "shell.execute_reply": "2024-08-30T05:13:43.752370Z"
     }
    },
    "outputs": [
@@ -328,7 +322,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... neighborlist\r\n",
@@ -350,14 +344,14 @@
       " ... ... Evaluating \r\n",
       "0%   10   20   30   40   50   60   70   80   90   100%\r\n",
       "|----|----|----|----|----|----|----|----|----|----|\r\n",
-      "**********************************************"
+      "************************"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "*****\r\n",
+      "***************************\r\n",
       "\r\n",
       " ... ... Created 21093 direct pairs.\r\n",
       " ... ... Determining classical pairs \r\n",
@@ -390,10 +384,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:18:33.153253Z",
-     "iopub.status.busy": "2024-08-28T20:18:33.152862Z",
-     "iopub.status.idle": "2024-08-28T20:18:34.389190Z",
-     "shell.execute_reply": "2024-08-28T20:18:34.388570Z"
+     "iopub.execute_input": "2024-08-30T05:13:43.756056Z",
+     "iopub.status.busy": "2024-08-30T05:13:43.755841Z",
+     "iopub.status.idle": "2024-08-30T05:13:45.017559Z",
+     "shell.execute_reply": "2024-08-30T05:13:45.016879Z"
     }
    },
    "outputs": [
@@ -408,7 +402,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... einternal\r\n",
@@ -462,10 +456,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:18:34.392256Z",
-     "iopub.status.busy": "2024-08-28T20:18:34.391883Z",
-     "iopub.status.idle": "2024-08-28T20:18:35.293764Z",
-     "shell.execute_reply": "2024-08-28T20:18:35.293178Z"
+     "iopub.execute_input": "2024-08-30T05:13:45.020928Z",
+     "iopub.status.busy": "2024-08-30T05:13:45.020710Z",
+     "iopub.status.idle": "2024-08-30T05:13:45.935038Z",
+     "shell.execute_reply": "2024-08-30T05:13:45.934436Z"
     }
    },
    "outputs": [
@@ -480,7 +474,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -566,10 +560,10 @@
    "execution_count": 8,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:18:35.297005Z",
-     "iopub.status.busy": "2024-08-28T20:18:35.296800Z",
-     "iopub.status.idle": "2024-08-28T20:18:35.865039Z",
-     "shell.execute_reply": "2024-08-28T20:18:35.864345Z"
+     "iopub.execute_input": "2024-08-30T05:13:45.938265Z",
+     "iopub.status.busy": "2024-08-30T05:13:45.938049Z",
+     "iopub.status.idle": "2024-08-30T05:13:46.512374Z",
+     "shell.execute_reply": "2024-08-30T05:13:46.511650Z"
     }
    },
    "outputs": [],
@@ -593,10 +587,10 @@
    "execution_count": 9,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:18:35.868131Z",
-     "iopub.status.busy": "2024-08-28T20:18:35.867941Z",
-     "iopub.status.idle": "2024-08-28T20:18:39.394883Z",
-     "shell.execute_reply": "2024-08-28T20:18:39.394338Z"
+     "iopub.execute_input": "2024-08-30T05:13:46.515891Z",
+     "iopub.status.busy": "2024-08-30T05:13:46.515470Z",
+     "iopub.status.idle": "2024-08-30T05:13:50.165036Z",
+     "shell.execute_reply": "2024-08-30T05:13:50.164479Z"
     }
    },
    "outputs": [
@@ -611,7 +605,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -629,7 +623,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      ".... \r\n",
+      ".... \r\n"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
       "... qmmm \r\n",
       "MST ERR Job file = 'qmmm_mm_jobs.xml', cache size =  8\r\n",
       "MST ERR Initialize jobs from qmmm_mm_jobs.xml"
@@ -640,8 +640,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "MST ERR Registered 4000 jobs.\r\n",
-      "T00 ERR ... Requesting next job"
+      "MST ERR Registered 4000 jobs."
      ]
     },
     {
@@ -649,7 +648,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... Assign jobs from stack"
+      "T00 ERR ... Requesting next job"
      ]
     },
     {
@@ -657,7 +656,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... Next job: ID = 0=> [ 0%] "
+      "T00 ERR ... Assign jobs from stack"
      ]
     },
     {
@@ -665,21 +664,22 @@
      "output_type": "stream",
      "text": [
       "\r\n",
+      "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
       "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 ... 2024-8-28 20:18:37 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
-      "T00 ERR ... 2024-8-28 20:18:37 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-8-28 20:18:37 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-8-28 20:18:37 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-8-28 20:18:37 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:18:37 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-28 20:18:37 CG: #iterations: 6, estimated error: 1.68317e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:13:47 Writing jobtopology to MMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
+      "T00 ERR ... 2024-8-30 5:13:47 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-8-30 5:13:47 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-8-30 5:13:47 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:13:47 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:13:47 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-30 5:13:47 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 ... 2024-8-28 20:18:37 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:18:37 Writing checkpoint to checkpoint_iter_1.hdf5"
+      "T00 ERR ... 2024-8-30 5:13:47 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:13:47 Writing checkpoint to checkpoint_iter_1.hdf5"
      ]
     },
     {
@@ -694,12 +694,18 @@
       "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 ... 2024-8-28 20:18:37 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb\r\n",
-      "T00 ERR ... 2024-8-28 20:18:37 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-8-28 20:18:37 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-8-28 20:18:37 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-8-28 20:18:37 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:18:37 Starting Solving for classical polarization with 255 degrees of freedom."
+      "T00 ERR ... 2024-8-30 5:13:47 Writing jobtopology to MMMM/frame_0/job_1_Methane_0:e/regions.pdb\r\n",
+      "T00 ERR ... 2024-8-30 5:13:47 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-8-30 5:13:47 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-8-30 5:13:47 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:13:47 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:13:47 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-30 5:13:47 CG: #iterations: 25, estimated error: 3.558134416e-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 ... 2024-8-30 5:13:47 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:13:47 Writing checkpoint to checkpoint_iter_1.hdf5"
      ]
     },
     {
@@ -707,12 +713,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:18:37 CG: #iterations: 25, estimated error: 3.558546222e-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 ... 2024-8-28 20:18:37 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:18:37 Writing checkpoint to checkpoint_iter_1.hdf5"
+      "T00 ERR ... Reporting job results\r\n",
+      "\r\n",
+      "T00 ERR ... Requesting next job\r\n",
+      "T00 ERR ... Next job: ID = 2"
      ]
     },
     {
@@ -720,25 +724,21 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... Reporting job results\r\n",
-      "\r\n",
-      "T00 ERR ... Requesting next job\r\n",
-      "T00 ERR ... Next job: ID = 2\r\n",
       "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 ... 2024-8-28 20:18:37 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n",
-      "T00 ERR ... 2024-8-28 20:18:37 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-8-28 20:18:37 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-8-28 20:18:37 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-8-28 20:18:37 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:18:37 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-28 20:18:37 CG: #iterations: 6, estimated error: 1.527283514e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:13:47 Writing jobtopology to MMMM/frame_0/job_2_Methane_0:h/regions.pdb\r\n",
+      "T00 ERR ... 2024-8-30 5:13:47 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-8-30 5:13:47 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-8-30 5:13:47 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:13:47 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:13:47 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-30 5:13:47 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 ... 2024-8-28 20:18:37 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:18:37 Writing checkpoint to checkpoint_iter_1.hdf5"
+      "T00 ERR ... 2024-8-30 5:13:47 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:13:47 Writing checkpoint to checkpoint_iter_1.hdf5"
      ]
     },
     {
@@ -753,7 +753,11 @@
       "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 ... 2024-8-28 20:18:37 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb"
+      "T00 ERR ... 2024-8-30 5:13:47 Writing jobtopology to MMMM/frame_0/job_3_Methane_0:s1/regions.pdb\r\n",
+      "T00 ERR ... 2024-8-30 5:13:47 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-8-30 5:13:47 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-8-30 5:13:47 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:13:47 Evaluating interaction between polarregion 0 and staticregion 1"
      ]
     },
     {
@@ -761,17 +765,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:18:37 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-8-28 20:18:37 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-8-28 20:18:37 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-8-28 20:18:37 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:18:37 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-28 20:18:37 CG: #iterations: 6, estimated error: 2.170495882e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:13:47 Starting Solving for classical polarization with 255 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-30 5:13:47 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 ... 2024-8-28 20:18:37 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:18:37 Writing checkpoint to checkpoint_iter_1.hdf5"
+      "T00 ERR ... 2024-8-30 5:13:47 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:13:47 Writing checkpoint to checkpoint_iter_1.hdf5"
      ]
     },
     {
@@ -828,7 +828,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -846,7 +846,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      ".... \r\n",
+      ".... \r\n"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
       "... qmmm "
      ]
     },
@@ -890,10 +896,10 @@
    "execution_count": 10,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:18:39.397779Z",
-     "iopub.status.busy": "2024-08-28T20:18:39.397399Z",
-     "iopub.status.idle": "2024-08-28T20:18:40.304225Z",
-     "shell.execute_reply": "2024-08-28T20:18:40.303581Z"
+     "iopub.execute_input": "2024-08-30T05:13:50.167979Z",
+     "iopub.status.busy": "2024-08-30T05:13:50.167777Z",
+     "iopub.status.idle": "2024-08-30T05:13:51.096480Z",
+     "shell.execute_reply": "2024-08-30T05:13:51.095784Z"
     }
    },
    "outputs": [
@@ -908,7 +914,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eanalyze\r\n",
@@ -934,8 +940,7 @@
       "... ... Short-listed 1000 segments (pattern='*')\r\n",
       "... ... ... NOTE Statistics of site energies and spatial correlations thereof are based on the short-listed segments only. \r\n",
       "... ... ...      Statistics of site-energy differences operate on the full list.\r\n",
-      "... ... excited state e\r\n",
-      "... ... excited state h"
+      "... ... excited state e"
      ]
     },
     {
@@ -943,7 +948,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "... ... excited state s"
+      "... ... excited state h"
      ]
     },
     {
@@ -951,7 +956,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "... ... excited state t"
+      "... ... excited state s"
      ]
     },
     {
@@ -959,6 +964,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
+      "... ... excited state t\r\n",
       "Changes have not been written to state file.\r\n"
      ]
     }
@@ -979,10 +985,10 @@
    "execution_count": 11,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:18:40.306975Z",
-     "iopub.status.busy": "2024-08-28T20:18:40.306772Z",
-     "iopub.status.idle": "2024-08-28T20:18:40.417758Z",
-     "shell.execute_reply": "2024-08-28T20:18:40.417265Z"
+     "iopub.execute_input": "2024-08-30T05:13:51.100017Z",
+     "iopub.status.busy": "2024-08-30T05:13:51.099491Z",
+     "iopub.status.idle": "2024-08-30T05:13:51.211354Z",
+     "shell.execute_reply": "2024-08-30T05:13:51.210786Z"
     }
    },
    "outputs": [
@@ -1016,10 +1022,10 @@
    "execution_count": 12,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:18:40.420296Z",
-     "iopub.status.busy": "2024-08-28T20:18:40.420114Z",
-     "iopub.status.idle": "2024-08-28T20:18:40.530354Z",
-     "shell.execute_reply": "2024-08-28T20:18:40.529838Z"
+     "iopub.execute_input": "2024-08-30T05:13:51.214706Z",
+     "iopub.status.busy": "2024-08-30T05:13:51.214227Z",
+     "iopub.status.idle": "2024-08-30T05:13:51.326018Z",
+     "shell.execute_reply": "2024-08-30T05:13:51.325355Z"
     }
    },
    "outputs": [
@@ -1072,10 +1078,10 @@
    "execution_count": 13,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:18:40.533294Z",
-     "iopub.status.busy": "2024-08-28T20:18:40.532918Z",
-     "iopub.status.idle": "2024-08-28T20:18:41.638202Z",
-     "shell.execute_reply": "2024-08-28T20:18:41.637541Z"
+     "iopub.execute_input": "2024-08-30T05:13:51.329844Z",
+     "iopub.status.busy": "2024-08-30T05:13:51.329375Z",
+     "iopub.status.idle": "2024-08-30T05:13:52.457278Z",
+     "shell.execute_reply": "2024-08-30T05:13:52.456559Z"
     }
    },
    "outputs": [
@@ -1090,7 +1096,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -1108,16 +1114,15 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      ".... \r\n",
-      "... eqm \r\n",
-      "... ... Writing job file: eqm.jobs"
+      ".... \r\n"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      " with 1000 jobs\r\n",
+      "... eqm \r\n",
+      "... ... Writing job file: eqm.jobs with 1000 jobs\r\n",
       "Changes have not been written to state file.\r\n"
      ]
     }
@@ -1141,10 +1146,10 @@
    "execution_count": 14,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:18:41.641067Z",
-     "iopub.status.busy": "2024-08-28T20:18:41.640867Z",
-     "iopub.status.idle": "2024-08-28T20:18:48.929461Z",
-     "shell.execute_reply": "2024-08-28T20:18:48.928943Z"
+     "iopub.execute_input": "2024-08-30T05:13:52.460409Z",
+     "iopub.status.busy": "2024-08-30T05:13:52.460185Z",
+     "iopub.status.idle": "2024-08-30T05:13:59.774726Z",
+     "shell.execute_reply": "2024-08-30T05:13:59.774166Z"
     }
    },
    "outputs": [
@@ -1159,7 +1164,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -1177,17 +1182,16 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      ".... \r\n",
-      "... eqm \r\n",
-      "MST ERR Job file = 'eqm.jobs', cache size =  1\r\n",
-      "MST ERR Initialize jobs from eqm.jobs"
+      ".... \r\n"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "\r\n",
+      "... eqm \r\n",
+      "MST ERR Job file = 'eqm.jobs', cache size =  1\r\n",
+      "MST ERR Initialize jobs from eqm.jobs\r\n",
       "MST ERR Registered 1000 jobs.\r\n",
       "T00 ERR ... Requesting next job"
      ]
@@ -1199,7 +1203,7 @@
       "\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2024-8-28 20:18:42 Evaluating site 0\r\n",
+      "T00 ERR ... 2024-8-30 5:13:53 Evaluating site 0\r\n",
       "T00 ERR ... Running DFT"
      ]
     },
@@ -1225,8 +1229,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:18:44 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08\r\n",
-      "T00 ERR ... 2024-8-28 20:18:44 Calculating ESP at CHELPG grid points"
+      "T00 ERR ... 2024-8-30 5:13:55 Calculated Densities at Numerical Grid, Number of electrons is 2.97136e-08\r\n",
+      "T00 ERR ... 2024-8-30 5:13:55 Calculating ESP at CHELPG grid points"
      ]
     },
     {
@@ -1234,8 +1238,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:18:45 Netcharge constrained to -0\r\n",
-      "T00 ERR ...  Sum of fitted charges: -8.32667e-17\r\n",
+      "T00 ERR ... 2024-8-30 5:13:56 Netcharge constrained to -0\r\n",
+      "T00 ERR ...  Sum of fitted charges: -5.55112e-17\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",
@@ -1243,7 +1247,7 @@
       "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 ... 2024-8-28 20:18:45 Finished evaluating site 0\r\n",
+      "T00 ERR ... 2024-8-30 5:13:56 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",
@@ -1257,7 +1261,7 @@
       "\r\n",
       "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Next job: ID = 1\r\n",
-      "T00 ERR ... 2024-8-28 20:18:45 Evaluating site 1\r\n",
+      "T00 ERR ... 2024-8-30 5:13:56 Evaluating site 1\r\n",
       "T00 ERR ... Running DFT"
      ]
     },
@@ -1283,8 +1287,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:18:47 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n",
-      "T00 ERR ... 2024-8-28 20:18:47 Calculating ESP at CHELPG grid points"
+      "T00 ERR ... 2024-8-30 5:13:58 Calculated Densities at Numerical Grid, Number of electrons is 2.24147e-08\r\n",
+      "T00 ERR ... 2024-8-30 5:13:58 Calculating ESP at CHELPG grid points"
      ]
     },
     {
@@ -1292,8 +1296,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:18:48 Netcharge constrained to -0\r\n",
-      "T00 ERR ...  Sum of fitted charges: -1.66533e-16\r\n",
+      "T00 ERR ... 2024-8-30 5:13:59 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",
       "T00 ERR ... El Dipole from fitted charges [e*bohr]:\r\n",
@@ -1301,11 +1305,12 @@
       "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 ... 2024-8-28 20:18:48 Finished evaluating site 1\r\n",
+      "T00 ERR ... 2024-8-30 5:13:59 Finished evaluating site 1\r\n",
       "T00 ERR ... Saving data to molecule_1.orb\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
-      "T00 ERR ... Requesting next job"
+      "T00 ERR ... Requesting next job\r\n",
+      "T00 ERR ... Assign jobs from stack"
      ]
     },
     {
@@ -1313,7 +1318,6 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... Assign jobs from stack\r\n",
       "T00 ERR ... Sync did not yield any new jobs.\r\n",
       "T00 ERR ... Next job: ID = - (none available)\r\n",
       "MST ERR Assign jobs from stack"
@@ -1359,10 +1363,10 @@
    "execution_count": 15,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:18:48.932723Z",
-     "iopub.status.busy": "2024-08-28T20:18:48.932138Z",
-     "iopub.status.idle": "2024-08-28T20:18:49.043038Z",
-     "shell.execute_reply": "2024-08-28T20:18:49.042564Z"
+     "iopub.execute_input": "2024-08-30T05:13:59.777979Z",
+     "iopub.status.busy": "2024-08-30T05:13:59.777768Z",
+     "iopub.status.idle": "2024-08-30T05:13:59.889233Z",
+     "shell.execute_reply": "2024-08-30T05:13:59.888522Z"
     }
    },
    "outputs": [
@@ -1415,10 +1419,10 @@
    "execution_count": 16,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:18:49.045667Z",
-     "iopub.status.busy": "2024-08-28T20:18:49.045327Z",
-     "iopub.status.idle": "2024-08-28T20:18:50.004859Z",
-     "shell.execute_reply": "2024-08-28T20:18:50.004349Z"
+     "iopub.execute_input": "2024-08-30T05:13:59.892672Z",
+     "iopub.status.busy": "2024-08-30T05:13:59.892272Z",
+     "iopub.status.idle": "2024-08-30T05:14:00.865058Z",
+     "shell.execute_reply": "2024-08-30T05:14:00.864503Z"
     }
    },
    "outputs": [
@@ -1433,7 +1437,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1482,10 +1486,10 @@
    "execution_count": 17,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:18:50.007557Z",
-     "iopub.status.busy": "2024-08-28T20:18:50.007356Z",
-     "iopub.status.idle": "2024-08-28T20:18:50.253330Z",
-     "shell.execute_reply": "2024-08-28T20:18:50.252722Z"
+     "iopub.execute_input": "2024-08-30T05:14:00.868226Z",
+     "iopub.status.busy": "2024-08-30T05:14:00.868005Z",
+     "iopub.status.idle": "2024-08-30T05:14:01.116734Z",
+     "shell.execute_reply": "2024-08-30T05:14:01.116115Z"
     }
    },
    "outputs": [],
@@ -1506,10 +1510,10 @@
    "execution_count": 18,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:18:50.255938Z",
-     "iopub.status.busy": "2024-08-28T20:18:50.255743Z",
-     "iopub.status.idle": "2024-08-28T20:18:56.072105Z",
-     "shell.execute_reply": "2024-08-28T20:18:56.071508Z"
+     "iopub.execute_input": "2024-08-30T05:14:01.119993Z",
+     "iopub.status.busy": "2024-08-30T05:14:01.119776Z",
+     "iopub.status.idle": "2024-08-30T05:14:06.971764Z",
+     "shell.execute_reply": "2024-08-30T05:14:06.971194Z"
     }
    },
    "outputs": [
@@ -1524,7 +1528,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1571,7 +1575,7 @@
      "text": [
       "\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2024-8-28 20:18:51 Evaluating pair 0 [0:1] out of 21093\r\n",
+      "T00 ERR ... 2024-8-30 5:14:2 Evaluating pair 0 [0:1] out of 21093\r\n",
       "T00 ERR ... Running DFT"
      ]
     },
@@ -1583,7 +1587,14 @@
       "T00 ERR ... Calculating electronic couplings\r\n",
       "T00 ERR ... ======WARNING=======\r\n",
       " Coordinates of monomer and dimer atoms do not agree\r\n",
-      "T00 ERR ... Levels:Basis A[2:17] B[2:17]\r\n",
+      "T00 ERR ... Levels:Basis A[2:17] B[2:17]"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
       "T00 ERR ... Done with electronic couplings\r\n",
       "T00 ERR ... Running GWBSE"
      ]
@@ -1601,7 +1612,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:18:54 Finished evaluating pair 0:1\r\n",
+      "T00 ERR ... 2024-8-30 5:14:5 Finished evaluating pair 0:1\r\n",
       "T00 ERR ... Orb file is not saved according to options \r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -1658,10 +1669,10 @@
    "execution_count": 19,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:18:56.074853Z",
-     "iopub.status.busy": "2024-08-28T20:18:56.074654Z",
-     "iopub.status.idle": "2024-08-28T20:18:57.478566Z",
-     "shell.execute_reply": "2024-08-28T20:18:57.477913Z"
+     "iopub.execute_input": "2024-08-30T05:14:06.974748Z",
+     "iopub.status.busy": "2024-08-30T05:14:06.974536Z",
+     "iopub.status.idle": "2024-08-30T05:14:08.414478Z",
+     "shell.execute_reply": "2024-08-30T05:14:08.413801Z"
     }
    },
    "outputs": [
@@ -1676,7 +1687,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1746,10 +1757,10 @@
    "execution_count": 20,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:18:57.481721Z",
-     "iopub.status.busy": "2024-08-28T20:18:57.481536Z",
-     "iopub.status.idle": "2024-08-28T20:18:58.429488Z",
-     "shell.execute_reply": "2024-08-28T20:18:58.428964Z"
+     "iopub.execute_input": "2024-08-30T05:14:08.418141Z",
+     "iopub.status.busy": "2024-08-30T05:14:08.417626Z",
+     "iopub.status.idle": "2024-08-30T05:14:09.387461Z",
+     "shell.execute_reply": "2024-08-30T05:14:09.386900Z"
     }
    },
    "outputs": [
@@ -1764,7 +1775,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iexcitoncl\r\n",
@@ -1782,13 +1793,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      ".... \r\n"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
+      ".... \r\n",
       "... iexcitoncl \r\n",
       "... ... Writing job file exciton.jobs"
      ]
@@ -1812,10 +1817,10 @@
    "execution_count": 21,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:18:58.432069Z",
-     "iopub.status.busy": "2024-08-28T20:18:58.431882Z",
-     "iopub.status.idle": "2024-08-28T20:18:58.542699Z",
-     "shell.execute_reply": "2024-08-28T20:18:58.542195Z"
+     "iopub.execute_input": "2024-08-30T05:14:09.390599Z",
+     "iopub.status.busy": "2024-08-30T05:14:09.390231Z",
+     "iopub.status.idle": "2024-08-30T05:14:09.501782Z",
+     "shell.execute_reply": "2024-08-30T05:14:09.501163Z"
     }
    },
    "outputs": [
@@ -1857,10 +1862,10 @@
    "execution_count": 22,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:18:58.545735Z",
-     "iopub.status.busy": "2024-08-28T20:18:58.545353Z",
-     "iopub.status.idle": "2024-08-28T20:19:01.143649Z",
-     "shell.execute_reply": "2024-08-28T20:19:01.143136Z"
+     "iopub.execute_input": "2024-08-30T05:14:09.505162Z",
+     "iopub.status.busy": "2024-08-30T05:14:09.504777Z",
+     "iopub.status.idle": "2024-08-30T05:14:12.160227Z",
+     "shell.execute_reply": "2024-08-30T05:14:12.159598Z"
     }
    },
    "outputs": [
@@ -1875,7 +1880,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iexcitoncl\r\n",
@@ -1893,13 +1898,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      ".... \r\n"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
+      ".... \r\n",
       "... iexcitoncl \r\n",
       "MST ERR Job file = 'exciton.jobs', cache size =  8\r\n",
       "MST ERR Initialize jobs from exciton.jobs"
@@ -1928,7 +1927,7 @@
      "text": [
       "\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2024-8-28 20:19:0 Evaluating pair 0 [0:2]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:11 Evaluating pair 0 [0:2]\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job"
@@ -1979,10 +1978,10 @@
    "execution_count": 23,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:19:01.146282Z",
-     "iopub.status.busy": "2024-08-28T20:19:01.146063Z",
-     "iopub.status.idle": "2024-08-28T20:19:02.598811Z",
-     "shell.execute_reply": "2024-08-28T20:19:02.598194Z"
+     "iopub.execute_input": "2024-08-30T05:14:12.163022Z",
+     "iopub.status.busy": "2024-08-30T05:14:12.162788Z",
+     "iopub.status.idle": "2024-08-30T05:14:13.678769Z",
+     "shell.execute_reply": "2024-08-30T05:14:13.678094Z"
     }
    },
    "outputs": [
@@ -1997,7 +1996,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iexcitoncl\r\n",
@@ -2015,7 +2014,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      ".... \r\n",
+      ".... \r\n"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
       "... iexcitoncl "
      ]
     },
@@ -2024,7 +2029,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      " ERROR    Neighborlist size 21093\r\n",
+      " ERROR    Neighborlist size 21093\r\n"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
       " ERROR    Pairs in jobfile [total:updated:incomplete] 8586:1:8585\r\n"
      ]
     },
@@ -2054,10 +2065,10 @@
    "execution_count": 24,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:19:02.602059Z",
-     "iopub.status.busy": "2024-08-28T20:19:02.601869Z",
-     "iopub.status.idle": "2024-08-28T20:19:03.384715Z",
-     "shell.execute_reply": "2024-08-28T20:19:03.384188Z"
+     "iopub.execute_input": "2024-08-30T05:14:13.682351Z",
+     "iopub.status.busy": "2024-08-30T05:14:13.681869Z",
+     "iopub.status.idle": "2024-08-30T05:14:14.482872Z",
+     "shell.execute_reply": "2024-08-30T05:14:14.482177Z"
     }
    },
    "outputs": [
@@ -2072,7 +2083,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... ianalyze\r\n",
@@ -2125,10 +2136,10 @@
    "execution_count": 25,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:19:03.387755Z",
-     "iopub.status.busy": "2024-08-28T20:19:03.387361Z",
-     "iopub.status.idle": "2024-08-28T20:19:03.498400Z",
-     "shell.execute_reply": "2024-08-28T20:19:03.497757Z"
+     "iopub.execute_input": "2024-08-30T05:14:14.486349Z",
+     "iopub.status.busy": "2024-08-30T05:14:14.485937Z",
+     "iopub.status.idle": "2024-08-30T05:14:14.597323Z",
+     "shell.execute_reply": "2024-08-30T05:14:14.596751Z"
     }
    },
    "outputs": [
@@ -2199,10 +2210,10 @@
    "execution_count": 26,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:19:03.501147Z",
-     "iopub.status.busy": "2024-08-28T20:19:03.500756Z",
-     "iopub.status.idle": "2024-08-28T20:19:04.384236Z",
-     "shell.execute_reply": "2024-08-28T20:19:04.383647Z"
+     "iopub.execute_input": "2024-08-30T05:14:14.600352Z",
+     "iopub.status.busy": "2024-08-30T05:14:14.599938Z",
+     "iopub.status.idle": "2024-08-30T05:14:15.503572Z",
+     "shell.execute_reply": "2024-08-30T05:14:15.502896Z"
     }
    },
    "outputs": [
@@ -2217,7 +2228,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -2272,10 +2283,10 @@
    "execution_count": 27,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:19:04.387436Z",
-     "iopub.status.busy": "2024-08-28T20:19:04.387058Z",
-     "iopub.status.idle": "2024-08-28T20:19:44.651029Z",
-     "shell.execute_reply": "2024-08-28T20:19:44.650400Z"
+     "iopub.execute_input": "2024-08-30T05:14:15.507038Z",
+     "iopub.status.busy": "2024-08-30T05:14:15.506625Z",
+     "iopub.status.idle": "2024-08-30T05:14:56.012879Z",
+     "shell.execute_reply": "2024-08-30T05:14:56.012183Z"
     }
    },
    "outputs": [
@@ -2290,7 +2301,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -2308,13 +2319,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      ".... \r\n"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
+      ".... \r\n",
       "... qmmm \r\n",
       "MST ERR Job file = 'qmmm_jobs.xml', cache size =  8\r\n",
       "MST ERR Initialize jobs from qmmm_jobs.xml"
@@ -2342,38 +2347,38 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
+      "T00 ERR ... Next job: ID = 0=> [ 0%] "
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
       "T00 ERR ...  Regions created\r\n",
-      "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -1.40057e+14\r\n",
+      "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= -1.40064e+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 ... 2024-8-28 20:19:5 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
-      "T00 ERR ... 2024-8-28 20:19:5 --Inter Region SCF Iteration 1 of 50\r\n",
-      "T00 ERR ... 2024-8-28 20:19:5 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-28 20:19:5 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:5 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:16 Writing jobtopology to QMMM/frame_0/job_0_Methane_0:n/regions.pdb\r\n",
+      "T00 ERR ... 2024-8-30 5:14:16 --Inter Region SCF Iteration 1 of 50\r\n",
+      "T00 ERR ... 2024-8-30 5:14:16 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:16 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:14:16 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-28 20:19:5 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-28 20:19:5 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-30 5:14:16 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-30 5:14:16 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 ... 2024-8-28 20:19:5 Loaded DFT Basis Set 3-21G with 17 functions"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:5 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-8-28 20:19:5 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-8-28 20:19:5 Smallest value of AOOverlap matrix is 0.0336407\r\n",
-      "T00 ERR ... 2024-8-28 20:19:5 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:19:5 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-30 5:14:16 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-8-30 5:14:17 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-8-30 5:14:17 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:17 Smallest value of AOOverlap matrix is 0.0336407\r\n",
+      "T00 ERR ... 2024-8-30 5:14:17 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:14:17 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",
@@ -2383,10 +2388,10 @@
       "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 ... 2024-8-28 20:19:5 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-28 20:19:5 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:5 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-8-28 20:19:5 1350 External sites\r\n",
+      "T00 ERR ... 2024-8-30 5:14:17 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-30 5:14:17 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:17 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-8-30 5:14:17 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",
@@ -2446,19 +2451,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:5 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:19:5 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-8-28 20:19:5 Using hybrid functional with alpha=0.25"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:5 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-8-28 20:19:5 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-28 20:19:5 Calculating atom density for C"
+      "T00 ERR ... 2024-8-30 5:14:17 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:14:17 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-8-30 5:14:17 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-8-30 5:14:17 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-8-30 5:14:17 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-30 5:14:17 Calculating atom density for C"
      ]
     },
     {
@@ -2466,7 +2464,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:6 Calculating atom density for H"
+      "T00 ERR ... 2024-8-30 5:14:17 Calculating atom density for H"
      ]
     },
     {
@@ -2474,10 +2472,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:6 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-30 5:14:17 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:6 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-30 5:14:17 Iteration 1 of 100"
      ]
     },
     {
@@ -2485,11 +2483,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:6 Total Energy -40.1570486273\r\n",
-      "T00 ERR ... 2024-8-28 20:19:6 DIIs error 0.219689889334\r\n",
-      "T00 ERR ... 2024-8-28 20:19:6 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:17 Total Energy -40.1570486273\r\n",
+      "T00 ERR ... 2024-8-30 5:14:17 DIIs error 0.219689889334\r\n",
+      "T00 ERR ... 2024-8-30 5:14:17 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:6 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-30 5:14:17 Iteration 2 of 100"
      ]
     },
     {
@@ -2497,11 +2495,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:6 Total Energy -40.1929958671\r\n",
-      "T00 ERR ... 2024-8-28 20:19:6 DIIs error 0.128777833988\r\n",
-      "T00 ERR ... 2024-8-28 20:19:6 Delta Etot -0.0359472398464\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.1929958671\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 DIIs error 0.128777833988\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 Delta Etot -0.0359472398464\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:6 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-30 5:14:18 Iteration 3 of 100"
      ]
     },
     {
@@ -2509,11 +2507,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.209483865\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 DIIs error 0.0793411431108\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Delta Etot -0.016487997892\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.209483865\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 DIIs error 0.0793411431108\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 Delta Etot -0.0164879978921\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-30 5:14:18 Iteration 4 of 100"
      ]
     },
     {
@@ -2521,11 +2519,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.2401676261\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 DIIs error 0.0296047735871\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Delta Etot -0.03068376106\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.2401676261\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 DIIs error 0.0296047735871\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 Delta Etot -0.03068376106\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-30 5:14:18 Iteration 5 of 100"
      ]
     },
     {
@@ -2533,11 +2531,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.24006075\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 DIIs error 0.0311802824608\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Delta Etot 0.00010687603767\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.24006075\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 DIIs error 0.0311802824608\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 Delta Etot 0.000106876037719\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-30 5:14:18 Iteration 6 of 100"
      ]
     },
     {
@@ -2545,11 +2543,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.2424135955\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 DIIs error 0.000315586011646\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Delta Etot -0.00235284545871\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.2424135955\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 DIIs error 0.000315586011674\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 Delta Etot -0.00235284545875\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-30 5:14:18 Iteration 7 of 100"
      ]
     },
     {
@@ -2557,11 +2555,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.2424138448\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 DIIs error 2.08700287481e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Delta Etot -2.49285371012e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.2424138448\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 DIIs error 2.08700287212e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 Delta Etot -2.49285399434e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-30 5:14:18 Iteration 8 of 100"
      ]
     },
     {
@@ -2569,11 +2567,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.242413845\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 DIIs error 1.08550543721e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Delta Etot -2.62247112914e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.242413845\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 DIIs error 1.08550543514e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 Delta Etot -2.62190269495e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-30 5:14:18 Iteration 9 of 100"
      ]
     },
     {
@@ -2581,11 +2579,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.2424138454\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 DIIs error 3.00317805501e-06\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Delta Etot -4.09791311995e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.2424138454\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 DIIs error 3.00317799154e-06\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 Delta Etot -4.09841049986e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-30 5:14:18 Iteration 10 of 100"
      ]
     },
     {
@@ -2593,11 +2591,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 DIIs error 8.25971409024e-07\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Delta Etot -3.22231130667e-11\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 DIIs error 8.25971391593e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 Delta Etot -3.22017967846e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-30 5:14:18 Iteration 11 of 100"
      ]
     },
     {
@@ -2605,13 +2603,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 DIIs error 1.31691962691e-09\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Delta Etot -2.52953213931e-12\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Total Energy has converged to -2.52953214e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31691963e-09\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Final Single Point Energy -40.2424138455 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Final Local Exc contribution -5.18435611699 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Final Non Local Ex contribution -1.63928269767 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 DIIs error 1.3169207982e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 Delta Etot -2.55084842138e-12\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 Total Energy has converged to -2.55084842e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3169208e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 Final Single Point Energy -40.2424138455 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 Final Local Exc contribution -5.18435611699 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 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",
@@ -2631,14 +2629,23 @@
       "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 ... 2024-8-28 20:19:7 Electric Dipole is[e*bohr]:\r\n",
-      "\t\t dx=0.00699744426793\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 Electric Dipole is[e*bohr]:\r\n",
+      "\t\t dx=0.00699744426794\r\n",
       "\t\t dy=0.00987002179615\r\n",
-      "\t\t dz=-0.00920995433495\r\n",
+      "\t\t dz=-0.00920995433494\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 DFT calculation took 1.808204265 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Evaluating interaction between polarregion 1 and qmregion 0"
+      "T00 ERR ... 2024-8-30 5:14:18 DFT calculation took 1.807366275 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:14:18 Evaluating interaction between polarregion 1 and qmregion 0"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-30 5:14:19 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:19 Starting Solving for classical polarization with 1380 degrees of freedom."
      ]
     },
     {
@@ -2646,14 +2653,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:7 CG: #iterations: 6, estimated error: 2.00536304568e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:19 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 ... 2024-8-28 20:19:8 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-8-28 20:19:8 Writing checkpoint to checkpoint_iter_1.hdf5"
+      "T00 ERR ... 2024-8-30 5:14:19 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:19 Writing checkpoint to checkpoint_iter_1.hdf5"
      ]
     },
     {
@@ -2662,27 +2667,34 @@
      "text": [
       "\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=-40.24241385 RMS Dmat=0.1635648179 MaxDmat=2.034289803\r\n",
-      "T00 ERR ... 2024-8-28 20:19:8 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n",
-      "T00 ERR ... 2024-8-28 20:19:8 --Total Energy all regions -40.24211367\r\n",
-      "T00 ERR ... 2024-8-28 20:19:8 --Inter Region SCF Iteration 2 of 50\r\n",
-      "T00 ERR ... 2024-8-28 20:19:8 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-28 20:19:8 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:8 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:19 Region:polarregion 1 is not converged deltaE=0.0003001749197\r\n",
+      "T00 ERR ... 2024-8-30 5:14:19 --Total Energy all regions -40.24211367\r\n",
+      "T00 ERR ... 2024-8-30 5:14:19 --Inter Region SCF Iteration 2 of 50\r\n",
+      "T00 ERR ... 2024-8-30 5:14:19 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:19 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:14:19 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-28 20:19:8 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-28 20:19:8 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-30 5:14:19 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-30 5:14:19 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 ... 2024-8-28 20:19:8 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-8-28 20:19:8 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-8-28 20:19:8 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-8-28 20:19:8 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-8-28 20:19:8 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:19:8 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-30 5:14:19 Loaded DFT Basis Set 3-21G with 17 functions"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-30 5:14:19 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-8-30 5:14:19 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:19 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-8-30 5:14:19 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:14:19 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",
@@ -2692,10 +2704,10 @@
       "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 ... 2024-8-28 20:19:8 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-28 20:19:8 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:8 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-8-28 20:19:8 1350 External sites\r\n",
+      "T00 ERR ... 2024-8-30 5:14:19 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-30 5:14:19 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:19 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-8-30 5:14:19 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",
@@ -2755,9 +2767,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:8 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:19:8 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-8-28 20:19:8 Using hybrid functional with alpha=0.25"
+      "T00 ERR ... 2024-8-30 5:14:19 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:14:19 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-8-30 5:14:19 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-8-30 5:14:19 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -2765,9 +2778,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:8 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-8-28 20:19:8 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-28 20:19:8 Calculating atom density for C"
+      "T00 ERR ... 2024-8-30 5:14:19 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-30 5:14:19 Calculating atom density for C"
      ]
     },
     {
@@ -2775,7 +2787,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:8 Calculating atom density for H"
+      "T00 ERR ... 2024-8-30 5:14:20 Calculating atom density for H"
      ]
     },
     {
@@ -2783,10 +2795,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:8 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-30 5:14:20 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:8 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-30 5:14:20 Iteration 1 of 100"
      ]
     },
     {
@@ -2794,11 +2806,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.1612611508\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 DIIs error 0.219710694807\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.1612611508\r\n",
+      "T00 ERR ... 2024-8-30 5:14:20 DIIs error 0.219710694807\r\n",
+      "T00 ERR ... 2024-8-30 5:14:20 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-30 5:14:20 Iteration 2 of 100"
      ]
     },
     {
@@ -2806,11 +2818,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.1972265256\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 DIIs error 0.128786956338\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Delta Etot -0.0359653748476\r\n",
+      "T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.1972265256\r\n",
+      "T00 ERR ... 2024-8-30 5:14:20 DIIs error 0.128786956338\r\n",
+      "T00 ERR ... 2024-8-30 5:14:20 Delta Etot -0.0359653748476\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-30 5:14:20 Iteration 3 of 100"
      ]
     },
     {
@@ -2818,11 +2830,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2137233083\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 DIIs error 0.0793434828999\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Delta Etot -0.0164967826907\r\n",
+      "T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.2137233083\r\n",
+      "T00 ERR ... 2024-8-30 5:14:20 DIIs error 0.0793434828999\r\n",
+      "T00 ERR ... 2024-8-30 5:14:20 Delta Etot -0.0164967826907\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-30 5:14:20 Iteration 4 of 100"
      ]
     },
     {
@@ -2830,11 +2842,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2444216105\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 DIIs error 0.0296179574865\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Delta Etot -0.0306983021702\r\n",
+      "T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.2444216105\r\n",
+      "T00 ERR ... 2024-8-30 5:14:20 DIIs error 0.0296179574865\r\n",
+      "T00 ERR ... 2024-8-30 5:14:20 Delta Etot -0.0306983021702\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-30 5:14:20 Iteration 5 of 100"
      ]
     },
     {
@@ -2842,11 +2854,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2443154623\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 DIIs error 0.0311898024755\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Delta Etot 0.000106148163304\r\n",
+      "T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.2443154623\r\n",
+      "T00 ERR ... 2024-8-30 5:14:20 DIIs error 0.0311898024755\r\n",
+      "T00 ERR ... 2024-8-30 5:14:20 Delta Etot 0.000106148163269\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-30 5:14:20 Iteration 6 of 100"
      ]
     },
     {
@@ -2854,11 +2866,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2466692301\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 DIIs error 0.000313153880557\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Delta Etot -0.00235376778969\r\n",
+      "T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.2466692301\r\n",
+      "T00 ERR ... 2024-8-30 5:14:20 DIIs error 0.000313153880578\r\n",
+      "T00 ERR ... 2024-8-30 5:14:20 Delta Etot -0.00235376778969\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-30 5:14:20 Iteration 7 of 100"
      ]
     },
     {
@@ -2866,11 +2878,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2466694754\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 DIIs error 2.08661333551e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Delta Etot -2.45326269521e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.2466694754\r\n",
+      "T00 ERR ... 2024-8-30 5:14:20 DIIs error 2.08661333267e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:20 Delta Etot -2.45326276627e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-30 5:14:20 Iteration 8 of 100"
      ]
     },
     {
@@ -2878,11 +2890,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2466694757\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 DIIs error 1.08473658686e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Delta Etot -2.62843968812e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.2466694757\r\n",
+      "T00 ERR ... 2024-8-30 5:14:20 DIIs error 1.08473658705e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:20 Delta Etot -2.62843968812e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-30 5:14:20 Iteration 9 of 100"
      ]
     },
     {
@@ -2890,11 +2902,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2466694761\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 DIIs error 3.00633339243e-06\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Delta Etot -4.08846290156e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.2466694761\r\n",
+      "T00 ERR ... 2024-8-30 5:14:20 DIIs error 3.00633338995e-06\r\n",
+      "T00 ERR ... 2024-8-30 5:14:20 Delta Etot -4.08853395584e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-30 5:14:20 Iteration 10 of 100"
      ]
     },
     {
@@ -2902,11 +2914,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2466694761\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 DIIs error 8.27826931999e-07\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Delta Etot -3.2486013879e-11\r\n",
+      "T00 ERR ... 2024-8-30 5:14:20 Total Energy -40.2466694761\r\n",
+      "T00 ERR ... 2024-8-30 5:14:20 DIIs error 8.27826933813e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:20 Delta Etot -3.24149596054e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-30 5:14:20 Iteration 11 of 100"
      ]
     },
     {
@@ -2914,13 +2926,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Total Energy -40.2466694761\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 DIIs error 1.32053663832e-09\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Delta Etot -2.48689957516e-12\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Total Energy has converged to -2.48689958e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32053664e-09\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Final Single Point Energy -40.2466694761 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Final Local Exc contribution -5.18438664646 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Final Non Local Ex contribution -1.63929070408 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 Total Energy -40.2466694761\r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 DIIs error 1.32055706204e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 Delta Etot -2.45847786573e-12\r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 Total Energy has converged to -2.45847787e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32055706e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 Final Single Point Energy -40.2466694761 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 Final Local Exc contribution -5.18438664646 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 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",
@@ -2940,14 +2952,14 @@
       "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 ... 2024-8-28 20:19:9 Electric Dipole is[e*bohr]:\r\n",
-      "\t\t dx=0.00685376198586\r\n",
-      "\t\t dy=0.0092344596333\r\n",
-      "\t\t dz=-0.00815833189804\r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 Electric Dipole is[e*bohr]:\r\n",
+      "\t\t dx=0.00685376198585\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 ... 2024-8-28 20:19:9 DFT calculation took 1.800616713 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:9 Evaluating interaction between polarregion 1 and qmregion 0"
+      "T00 ERR ... 2024-8-30 5:14:21 DFT calculation took 1.818349045 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 Evaluating interaction between polarregion 1 and qmregion 0"
      ]
     },
     {
@@ -2955,14 +2967,14 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:10 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-8-28 20:19:10 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:10 CG: #iterations: 2, estimated error: 3.22550455152e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 CG: #iterations: 2, estimated error: 3.22550455152e-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 ... 2024-8-28 20:19:10 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-8-28 20:19:10 Writing checkpoint to checkpoint_iter_2.hdf5"
+      "T00 ERR ... 2024-8-30 5:14:21 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 Writing checkpoint to checkpoint_iter_2.hdf5"
      ]
     },
     {
@@ -2971,15 +2983,15 @@
      "text": [
       "\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 ... 2024-8-28 20:19:10 Region:polarregion 1 is converged deltaE=1.091127553e-07\r\n",
-      "T00 ERR ... 2024-8-28 20:19:10 --Total Energy all regions -40.24636919\r\n",
-      "T00 ERR ... 2024-8-28 20:19:10 --Inter Region SCF Iteration 3 of 50\r\n",
-      "T00 ERR ... 2024-8-28 20:19:10 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-28 20:19:10 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:10 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 Region:polarregion 1 is converged deltaE=1.091127552e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 --Total Energy all regions -40.24636919\r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 --Inter Region SCF Iteration 3 of 50\r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-28 20:19:10 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-28 20:19:10 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 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",
@@ -2993,12 +3005,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:10 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-8-28 20:19:10 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-8-28 20:19:10 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-8-28 20:19:10 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-8-28 20:19:10 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:19:10 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 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",
@@ -3008,10 +3020,10 @@
       "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 ... 2024-8-28 20:19:10 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-28 20:19:10 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:10 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-8-28 20:19:10 1350 External sites\r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 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",
@@ -3071,9 +3083,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:10 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:19:10 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-8-28 20:19:10 Using hybrid functional with alpha=0.25"
+      "T00 ERR ... 2024-8-30 5:14:21 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 Using hybrid functional with alpha=0.25"
      ]
     },
     {
@@ -3081,9 +3093,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:10 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-8-28 20:19:10 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-28 20:19:10 Calculating atom density for C"
+      "T00 ERR ... 2024-8-30 5:14:21 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-30 5:14:21 Calculating atom density for C"
      ]
     },
     {
@@ -3091,7 +3103,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 Calculating atom density for H"
+      "T00 ERR ... 2024-8-30 5:14:22 Calculating atom density for H"
      ]
     },
     {
@@ -3099,10 +3111,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-30 5:14:22 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-30 5:14:22 Iteration 1 of 100"
      ]
     },
     {
@@ -3110,11 +3122,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.1612759261\r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 DIIs error 0.219710748579\r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:22 Total Energy -40.1612759261\r\n",
+      "T00 ERR ... 2024-8-30 5:14:22 DIIs error 0.219710748579\r\n",
+      "T00 ERR ... 2024-8-30 5:14:22 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-30 5:14:22 Iteration 2 of 100"
      ]
     },
     {
@@ -3122,11 +3134,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.197241349\r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 DIIs error 0.128786978886\r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 Delta Etot -0.0359654229423\r\n",
+      "T00 ERR ... 2024-8-30 5:14:22 Total Energy -40.197241349\r\n",
+      "T00 ERR ... 2024-8-30 5:14:22 DIIs error 0.128786978886\r\n",
+      "T00 ERR ... 2024-8-30 5:14:22 Delta Etot -0.0359654229422\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-30 5:14:22 Iteration 3 of 100"
      ]
     },
     {
@@ -3134,11 +3146,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.2137381549\r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 DIIs error 0.079343488077\r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 Delta Etot -0.0164968058627\r\n",
+      "T00 ERR ... 2024-8-30 5:14:22 Total Energy -40.2137381549\r\n",
+      "T00 ERR ... 2024-8-30 5:14:22 DIIs error 0.079343488077\r\n",
+      "T00 ERR ... 2024-8-30 5:14:22 Delta Etot -0.0164968058627\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-30 5:14:22 Iteration 4 of 100"
      ]
     },
     {
@@ -3146,11 +3158,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.2444364958\r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 DIIs error 0.0296179019705\r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 Delta Etot -0.030698340932\r\n",
+      "T00 ERR ... 2024-8-30 5:14:22 Total Energy -40.2444364958\r\n",
+      "T00 ERR ... 2024-8-30 5:14:22 DIIs error 0.0296179019705\r\n",
+      "T00 ERR ... 2024-8-30 5:14:22 Delta Etot -0.030698340932\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-30 5:14:22 Iteration 5 of 100"
      ]
     },
     {
@@ -3158,11 +3170,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.2443303494\r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 DIIs error 0.0311897389336\r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 Delta Etot 0.000106146392703\r\n",
+      "T00 ERR ... 2024-8-30 5:14:22 Total Energy -40.2443303494\r\n",
+      "T00 ERR ... 2024-8-30 5:14:22 DIIs error 0.0311897389336\r\n",
+      "T00 ERR ... 2024-8-30 5:14:22 Delta Etot 0.000106146392653\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-30 5:14:22 Iteration 6 of 100"
      ]
     },
     {
@@ -3170,11 +3182,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.2466841197\r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 DIIs error 0.000313148403332\r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 Delta Etot -0.00235377025967\r\n",
+      "T00 ERR ... 2024-8-30 5:14:22 Total Energy -40.2466841197\r\n",
+      "T00 ERR ... 2024-8-30 5:14:22 DIIs error 0.000313148403282\r\n",
+      "T00 ERR ... 2024-8-30 5:14:22 Delta Etot -0.00235377025966\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-30 5:14:22 Iteration 7 of 100"
      ]
     },
     {
@@ -3182,11 +3194,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.246684365\r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 DIIs error 2.08661170682e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 Delta Etot -2.45316719827e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:22 Total Energy -40.246684365\r\n",
+      "T00 ERR ... 2024-8-30 5:14:22 DIIs error 2.08661170724e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:22 Delta Etot -2.45316726932e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-30 5:14:22 Iteration 8 of 100"
      ]
     },
     {
@@ -3194,11 +3206,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.2466843652\r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 DIIs error 1.08473724959e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 Delta Etot -2.6271607112e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Total Energy -40.2466843652\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 DIIs error 1.08473725049e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Delta Etot -2.62744492829e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-30 5:14:23 Iteration 9 of 100"
      ]
     },
     {
@@ -3206,11 +3218,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 Total Energy -40.2466843657\r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 DIIs error 3.00657688444e-06\r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 Delta Etot -4.08896028148e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Total Energy -40.2466843657\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 DIIs error 3.00657690658e-06\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Delta Etot -4.08903133575e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:11 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-30 5:14:23 Iteration 10 of 100"
      ]
     },
     {
@@ -3218,11 +3230,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Total Energy -40.2466843657\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 DIIs error 8.27926716656e-07\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Delta Etot -3.25641735799e-11\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Total Energy -40.2466843657\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 DIIs error 8.27926701946e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Delta Etot -3.24575921695e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-30 5:14:23 Iteration 11 of 100"
      ]
     },
     {
@@ -3230,13 +3242,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Total Energy -40.2466843657\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 DIIs error 1.32047695736e-09\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Delta Etot -2.40873987423e-12\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Total Energy has converged to -2.40873987e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32047696e-09\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Final Single Point Energy -40.2466843657 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Final Local Exc contribution -5.18438673299 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Final Non Local Ex contribution -1.6392907273 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Total Energy -40.2466843657\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 DIIs error 1.32047817996e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Delta Etot -2.48689957516e-12\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Total Energy has converged to -2.48689958e-12[Ha] after 11 iterations. DIIS error is converged up to 1.32047818e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Final Single Point Energy -40.2466843657 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Final Local Exc contribution -5.18438673299 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 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",
@@ -3256,14 +3268,14 @@
       "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 ... 2024-8-28 20:19:12 Electric Dipole is[e*bohr]:\r\n",
-      "\t\t dx=0.00684943426421\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Electric Dipole is[e*bohr]:\r\n",
+      "\t\t dx=0.0068494342642\r\n",
       "\t\t dy=0.00921442548664\r\n",
-      "\t\t dz=-0.00812527464212\r\n",
+      "\t\t dz=-0.00812527464213\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 DFT calculation took 1.805658153 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Evaluating interaction between polarregion 1 and qmregion 0"
+      "T00 ERR ... 2024-8-30 5:14:23 DFT calculation took 1.813955703 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Evaluating interaction between polarregion 1 and qmregion 0"
      ]
     },
     {
@@ -3271,14 +3283,14 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 CG: #iterations: 0, estimated error: 1.83589513127e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 CG: #iterations: 0, estimated error: 1.83589512985e-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 ... 2024-8-28 20:19:12 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Writing checkpoint to checkpoint_iter_3.hdf5"
+      "T00 ERR ... 2024-8-30 5:14:23 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Writing checkpoint to checkpoint_iter_3.hdf5"
      ]
     },
     {
@@ -3286,47 +3298,47 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ...  Region:qmregion 0 is converged deltaE=-1.488956953e-05 RMS Dmat=2.039532388e-06 MaxDmat=1.056655173e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Region:polarregion 1 is converged deltaE=2.832848319e-12\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 --Total Energy all regions -40.24638408\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Job converged after 3 iterations.\r\n",
+      "T00 ERR ...  Region:qmregion 0 is converged deltaE=-1.488956961e-05 RMS Dmat=2.039532386e-06 MaxDmat=1.05665517e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Region:polarregion 1 is converged deltaE=2.832838598e-12\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 --Total Energy all regions -40.24638408\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Job converged after 3 iterations.\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 ... Initial state: s1\r\n",
-      "T00 ERR ... Using overlap filter with threshold 0.8"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
+      "T00 ERR ... Using overlap filter with threshold 0.8\r\n",
       "T00 ERR ...  Regions created\r\n",
       "T00 ERR ... Id: 0 type: qmregion size: 1 charge[e]= 0\r\n",
       "T00 ERR ... Id: 1 type: 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 ... 2024-8-28 20:19:12 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 --Inter Region SCF Iteration 1 of 50\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Writing jobtopology to QMMM/frame_0/job_1_Methane_0:s1/regions.pdb\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 --Inter Region SCF Iteration 1 of 50\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 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 ... 2024-8-28 20:19:12 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Loaded DFT Basis Set 3-21G with 17 functions"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 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",
@@ -3336,10 +3348,10 @@
       "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 ... 2024-8-28 20:19:12 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 1350 External sites\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 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",
@@ -3399,12 +3411,19 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-28 20:19:12 Calculating atom density for C"
+      "T00 ERR ... 2024-8-30 5:14:23 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-30 5:14:23 Calculating atom density for C"
      ]
     },
     {
@@ -3412,7 +3431,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:13 Calculating atom density for H"
+      "T00 ERR ... 2024-8-30 5:14:24 Calculating atom density for H"
      ]
     },
     {
@@ -3420,10 +3439,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:13 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-30 5:14:24 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:13 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-30 5:14:24 Iteration 1 of 100"
      ]
     },
     {
@@ -3431,11 +3450,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:13 Total Energy -40.1570486273\r\n",
-      "T00 ERR ... 2024-8-28 20:19:13 DIIs error 0.219689889334\r\n",
-      "T00 ERR ... 2024-8-28 20:19:13 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:24 Total Energy -40.1570486273\r\n",
+      "T00 ERR ... 2024-8-30 5:14:24 DIIs error 0.219689889334\r\n",
+      "T00 ERR ... 2024-8-30 5:14:24 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:13 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-30 5:14:24 Iteration 2 of 100"
      ]
     },
     {
@@ -3443,11 +3462,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:13 Total Energy -40.1929958671\r\n",
-      "T00 ERR ... 2024-8-28 20:19:13 DIIs error 0.128777833988\r\n",
-      "T00 ERR ... 2024-8-28 20:19:13 Delta Etot -0.0359472398464\r\n",
+      "T00 ERR ... 2024-8-30 5:14:24 Total Energy -40.1929958671\r\n",
+      "T00 ERR ... 2024-8-30 5:14:24 DIIs error 0.128777833988\r\n",
+      "T00 ERR ... 2024-8-30 5:14:24 Delta Etot -0.0359472398464\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:13 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-30 5:14:24 Iteration 3 of 100"
      ]
     },
     {
@@ -3455,11 +3474,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:13 Total Energy -40.209483865\r\n",
-      "T00 ERR ... 2024-8-28 20:19:13 DIIs error 0.0793411431108\r\n",
-      "T00 ERR ... 2024-8-28 20:19:13 Delta Etot -0.016487997892\r\n",
+      "T00 ERR ... 2024-8-30 5:14:24 Total Energy -40.209483865\r\n",
+      "T00 ERR ... 2024-8-30 5:14:24 DIIs error 0.0793411431108\r\n",
+      "T00 ERR ... 2024-8-30 5:14:24 Delta Etot -0.0164879978921\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:13 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-30 5:14:24 Iteration 4 of 100"
      ]
     },
     {
@@ -3467,11 +3486,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:13 Total Energy -40.2401676261\r\n",
-      "T00 ERR ... 2024-8-28 20:19:13 DIIs error 0.0296047735871\r\n",
-      "T00 ERR ... 2024-8-28 20:19:13 Delta Etot -0.03068376106\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Total Energy -40.2401676261\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 DIIs error 0.0296047735871\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Delta Etot -0.0306837610599\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:13 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-30 5:14:25 Iteration 5 of 100"
      ]
     },
     {
@@ -3479,11 +3498,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:13 Total Energy -40.24006075\r\n",
-      "T00 ERR ... 2024-8-28 20:19:13 DIIs error 0.0311802824608\r\n",
-      "T00 ERR ... 2024-8-28 20:19:13 Delta Etot 0.000106876037684\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Total Energy -40.24006075\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 DIIs error 0.0311802824608\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Delta Etot 0.000106876037655\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:13 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-30 5:14:25 Iteration 6 of 100"
      ]
     },
     {
@@ -3491,11 +3510,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:13 Total Energy -40.2424135955\r\n",
-      "T00 ERR ... 2024-8-28 20:19:13 DIIs error 0.000315586011667\r\n",
-      "T00 ERR ... 2024-8-28 20:19:13 Delta Etot -0.0023528454587\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Total Energy -40.2424135955\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 DIIs error 0.000315586011736\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Delta Etot -0.00235284545871\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:13 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-30 5:14:25 Iteration 7 of 100"
      ]
     },
     {
@@ -3503,11 +3522,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Total Energy -40.2424138448\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 DIIs error 2.08700287252e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Delta Etot -2.49285442067e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Total Energy -40.2424138448\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 DIIs error 2.08700287406e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Delta Etot -2.49285349696e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-30 5:14:25 Iteration 8 of 100"
      ]
     },
     {
@@ -3515,11 +3534,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Total Energy -40.242413845\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 DIIs error 1.08550543426e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Delta Etot -2.62218691205e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Total Energy -40.242413845\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 DIIs error 1.08550543504e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Delta Etot -2.62275534624e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-30 5:14:25 Iteration 9 of 100"
      ]
     },
     {
@@ -3527,11 +3546,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Total Energy -40.2424138454\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 DIIs error 3.00317800053e-06\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Delta Etot -4.09762890285e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Total Energy -40.2424138454\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 DIIs error 3.00317801209e-06\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Delta Etot -4.09755784858e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-30 5:14:25 Iteration 10 of 100"
      ]
     },
     {
@@ -3539,11 +3558,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 DIIs error 8.25971411714e-07\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Delta Etot -3.22586402035e-11\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 DIIs error 8.25971413361e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Delta Etot -3.22728510582e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-30 5:14:25 Iteration 11 of 100"
      ]
     },
     {
@@ -3551,13 +3570,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Total Energy -40.2424138455\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 DIIs error 1.31692757312e-09\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Delta Etot -2.50111042988e-12\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Total Energy has converged to -2.50111043e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692757e-09\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Final Single Point Energy -40.2424138455 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Final Local Exc contribution -5.18435611699 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Final Non Local Ex contribution -1.63928269767 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Total Energy -40.2424138455\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 DIIs error 1.31692051543e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Delta Etot -2.52953213931e-12\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Total Energy has converged to -2.52953214e-12[Ha] after 11 iterations. DIIS error is converged up to 1.31692052e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Final Single Point Energy -40.2424138455 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Final Local Exc contribution -5.18435611699 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 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",
@@ -3577,17 +3596,17 @@
       "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 ... 2024-8-28 20:19:14 Electric Dipole is[e*bohr]:\r\n",
-      "\t\t dx=0.00699744426794\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 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",
+      "\t\t dz=-0.00920995433494\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 DFT calculation took 1.839329499 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 DFT calculation took 1.842486882 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 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",
@@ -3602,18 +3621,22 @@
       "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 ... 2024-8-28 20:19:14 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 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 ... 2024-8-28 20:19:14 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Loaded Auxbasis Set aux-def2-svp"
+      "T00 ERR ... 2024-8-30 5:14:25 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -3621,10 +3644,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-8-30 5:14:25 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Scissor shifting DFT energies by: 0 Hrt"
      ]
     },
     {
@@ -3632,10 +3655,6 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 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",
@@ -3655,8 +3674,8 @@
       "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 ... 2024-8-28 20:19:14 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 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",
@@ -3675,32 +3694,25 @@
       "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 ... 2024-8-28 20:19:14 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 GW calculation took 0.134347634 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14    0           20 \t 1.31e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14    1           35 \t 1.50e-02 \t  0.00% converged"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14    2           50 \t 8.18e-04 \t 20.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14    3           61 \t 7.36e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14- Davidson ran for 0.010480546secs.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 GW calculation took 0.133006635 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25    0           20 \t 1.31e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25    1           35 \t 1.50e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25    2           50 \t 8.18e-04 \t 20.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25    3           61 \t 7.36e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25- Davidson ran for 0.007721046secs.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 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  = +23.0868  = -11.4212\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.665683099747 eV  lamdba = +106.29 nm  = +23.0868  = -11.4212\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +11.774993919837 eV  lamdba = +105.31 nm  = +23.0191  = -11.2441\r\n",
       "T00 ERR ...    \r\n",
@@ -3721,21 +3733,21 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   10 Omega = +14.350510850864 eV  lamdba = +86.41 nm  = +22.8512  = -8.5007\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14    0           20 \t 1.27e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14    1           35 \t 1.28e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14    2           50 \t 9.49e-04 \t 50.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14    3           60 \t 3.43e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14- Davidson ran for 0.007876222secs.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25    0           20 \t 1.27e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25    1           35 \t 1.28e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25    2           50 \t 9.49e-04 \t 50.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25    3           60 \t 3.43e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25- Davidson ran for 0.007984634secs.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 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  = +21.2565  = +1.0501  = -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",
@@ -3760,10 +3772,10 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0126 dy = +0.0115 dz = +0.0046 |d|^2 = +0.0003 f = +0.0001\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    7 Omega = +14.968897773932 eV  lamdba = +82.84 nm  = +22.8328  = +0.7085  = -8.5725\r\n",
-      "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 ...            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  = +22.8504  = +0.7057  = -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  = +23.1898  = +2.2410  = -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",
@@ -3772,12 +3784,12 @@
       "T00 ERR ...   S =   10 Omega = +16.024580356910 eV  lamdba = +77.38 nm  = +23.2167  = +2.3086  = -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 ... 2024-8-28 20:19:14 BSE calculation took 0.021058639 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 BSE calculation took 0.018368451 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 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 ... 2024-8-28 20:19:14 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:14:25 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1"
      ]
     },
@@ -3786,8 +3798,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Starting Solving for classical polarization with 1380 degrees of freedom."
+      "T00 ERR ... 2024-8-30 5:14:26 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:26 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:26 CG: #iterations: 6, estimated error: 2.1616342707e-05"
      ]
     },
     {
@@ -3795,12 +3808,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 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 ... 2024-8-28 20:19:14 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Writing checkpoint to checkpoint_iter_1.hdf5"
+      "T00 ERR ... 2024-8-30 5:14:26 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:26 Writing checkpoint to checkpoint_iter_1.hdf5"
      ]
     },
     {
@@ -3809,34 +3821,27 @@
      "text": [
       "\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=-39.73212931 RMS Dmat=0.5787798587 MaxDmat=6.406590116\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 --Total Energy all regions -39.73109965\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 --Inter Region SCF Iteration 2 of 50\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:26 Region:polarregion 1 is not converged deltaE=0.001029655844\r\n",
+      "T00 ERR ... 2024-8-30 5:14:26 --Total Energy all regions -39.73109965\r\n",
+      "T00 ERR ... 2024-8-30 5:14:26 --Inter Region SCF Iteration 2 of 50\r\n",
+      "T00 ERR ... 2024-8-30 5:14:26 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:26 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:14:26 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-30 5:14:26 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-30 5:14:26 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 ... 2024-8-28 20:19:14 Loaded DFT Basis Set 3-21G with 17 functions"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-30 5:14:26 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-8-30 5:14:26 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-8-30 5:14:26 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:26 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-8-30 5:14:26 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:14:26 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",
@@ -3846,10 +3851,10 @@
       "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 ... 2024-8-28 20:19:14 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-8-28 20:19:14 1350 External sites\r\n",
+      "T00 ERR ... 2024-8-30 5:14:26 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-30 5:14:26 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:26 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-8-30 5:14:26 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",
@@ -3909,19 +3914,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:15 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:19:15 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-8-28 20:19:15 Using hybrid functional with alpha=0.25"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:15 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-8-28 20:19:15 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-28 20:19:15 Calculating atom density for C"
+      "T00 ERR ... 2024-8-30 5:14:26 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:14:26 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-8-30 5:14:26 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-8-30 5:14:26 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-8-30 5:14:26 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-30 5:14:26 Calculating atom density for C"
      ]
     },
     {
@@ -3929,7 +3927,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:15 Calculating atom density for H"
+      "T00 ERR ... 2024-8-30 5:14:27 Calculating atom density for H"
      ]
     },
     {
@@ -3937,10 +3935,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:15 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-30 5:14:27 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:15 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-30 5:14:27 Iteration 1 of 100"
      ]
     },
     {
@@ -3948,11 +3946,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:15 Total Energy -40.14677432\r\n",
-      "T00 ERR ... 2024-8-28 20:19:15 DIIs error 0.219658442692\r\n",
-      "T00 ERR ... 2024-8-28 20:19:15 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.14677432\r\n",
+      "T00 ERR ... 2024-8-30 5:14:27 DIIs error 0.219658442692\r\n",
+      "T00 ERR ... 2024-8-30 5:14:27 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:15 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-30 5:14:27 Iteration 2 of 100"
      ]
     },
     {
@@ -3960,11 +3958,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.1826940559\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 DIIs error 0.128764565669\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Delta Etot -0.0359197359127\r\n",
+      "T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.1826940559\r\n",
+      "T00 ERR ... 2024-8-30 5:14:27 DIIs error 0.128764565669\r\n",
+      "T00 ERR ... 2024-8-30 5:14:27 Delta Etot -0.0359197359127\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-30 5:14:27 Iteration 3 of 100"
      ]
     },
     {
@@ -3972,11 +3970,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.1991688244\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 DIIs error 0.079338018363\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Delta Etot -0.0164747684455\r\n",
+      "T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.1991688244\r\n",
+      "T00 ERR ... 2024-8-30 5:14:27 DIIs error 0.079338018363\r\n",
+      "T00 ERR ... 2024-8-30 5:14:27 Delta Etot -0.0164747684455\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-30 5:14:27 Iteration 4 of 100"
      ]
     },
     {
@@ -3984,11 +3982,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.2298305277\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 DIIs error 0.0296198858708\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Delta Etot -0.030661703319\r\n",
+      "T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.2298305277\r\n",
+      "T00 ERR ... 2024-8-30 5:14:27 DIIs error 0.0296198858708\r\n",
+      "T00 ERR ... 2024-8-30 5:14:27 Delta Etot -0.0306617033189\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-30 5:14:27 Iteration 5 of 100"
      ]
     },
     {
@@ -3996,11 +3994,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.2297226299\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 DIIs error 0.0311999755746\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Delta Etot 0.000107897781817\r\n",
+      "T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.2297226299\r\n",
+      "T00 ERR ... 2024-8-30 5:14:27 DIIs error 0.0311999755746\r\n",
+      "T00 ERR ... 2024-8-30 5:14:27 Delta Etot 0.000107897781845\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-30 5:14:27 Iteration 6 of 100"
      ]
     },
     {
@@ -4008,11 +4006,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.232074057\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 DIIs error 0.000319005894063\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Delta Etot -0.00235142707844\r\n",
+      "T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.232074057\r\n",
+      "T00 ERR ... 2024-8-30 5:14:27 DIIs error 0.000319005894143\r\n",
+      "T00 ERR ... 2024-8-30 5:14:27 Delta Etot -0.00235142707853\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-30 5:14:27 Iteration 7 of 100"
      ]
     },
     {
@@ -4020,11 +4018,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.2320743119\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 DIIs error 2.0804224395e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Delta Etot -2.54917495113e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.2320743119\r\n",
+      "T00 ERR ... 2024-8-30 5:14:27 DIIs error 2.08042244306e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:27 Delta Etot -2.54917445375e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-30 5:14:27 Iteration 8 of 100"
      ]
     },
     {
@@ -4032,11 +4030,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.2320743122\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 DIIs error 1.08535260556e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Delta Etot -2.54985366155e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.2320743122\r\n",
+      "T00 ERR ... 2024-8-30 5:14:27 DIIs error 1.08535260934e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:27 Delta Etot -2.55013787864e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-30 5:14:27 Iteration 9 of 100"
      ]
     },
     {
@@ -4044,11 +4042,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.2320743126\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 DIIs error 3.02455660219e-06\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Delta Etot -4.09215772379e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.2320743126\r\n",
+      "T00 ERR ... 2024-8-30 5:14:27 DIIs error 3.02455670193e-06\r\n",
+      "T00 ERR ... 2024-8-30 5:14:27 Delta Etot -4.09215772379e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-30 5:14:27 Iteration 10 of 100"
      ]
     },
     {
@@ -4056,11 +4054,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.2320743126\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 DIIs error 8.29597252827e-07\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Delta Etot -3.26707549902e-11\r\n",
+      "T00 ERR ... 2024-8-30 5:14:27 Total Energy -40.2320743126\r\n",
+      "T00 ERR ... 2024-8-30 5:14:27 DIIs error 8.29597291794e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:27 Delta Etot -3.26778604176e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-30 5:14:27 Iteration 11 of 100"
      ]
     },
     {
@@ -4068,13 +4066,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Total Energy -40.2320743126\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 DIIs error 1.36677982165e-09\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Delta Etot -2.65742983174e-12\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Total Energy has converged to -2.65742983e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36677982e-09\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Final Single Point Energy -40.2320743126 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Final Local Exc contribution -5.1843025672 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Final Non Local Ex contribution -1.63926814108 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Total Energy -40.2320743126\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 DIIs error 1.36678994349e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Delta Etot -2.6147972676e-12\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Total Energy has converged to -2.61479727e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36678994e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Final Single Point Energy -40.2320743126 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Final Local Exc contribution -5.1843025672 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 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",
@@ -4094,17 +4092,17 @@
       "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 ... 2024-8-28 20:19:16 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.011273463217\r\n",
       "\t\t dy=0.0290091967915\r\n",
-      "\t\t dz=-0.0123141534073\r\n",
+      "\t\t dz=-0.0123141534072\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 DFT calculation took 1.803577403 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 DFT calculation took 1.811626589 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 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",
@@ -4119,18 +4117,22 @@
       "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 ... 2024-8-28 20:19:16 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 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 ... 2024-8-28 20:19:16 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Loaded Auxbasis Set aux-def2-svp"
+      "T00 ERR ... 2024-8-30 5:14:28 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -4138,10 +4140,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-8-30 5:14:28 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Scissor shifting DFT energies by: 0 Hrt"
      ]
     },
     {
@@ -4149,10 +4151,6 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 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",
@@ -4172,8 +4170,8 @@
       "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 ... 2024-8-28 20:19:16 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 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",
@@ -4192,23 +4190,23 @@
       "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 ... 2024-8-28 20:19:16 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 GW calculation took 0.130574682 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16    1           35 \t 1.45e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16    2           50 \t 8.75e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16    3           62 \t 3.03e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16- Davidson ran for 0.007522747secs.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 GW calculation took 0.135070502 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28    1           35 \t 1.45e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28    2           50 \t 8.75e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28    3           62 \t 3.03e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28- Davidson ran for 0.007660268secs.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 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  = +22.8814  = -11.2618\r\n",
       "T00 ERR ...    \r\n",
@@ -4232,34 +4230,27 @@
       "T00 ERR ...   T =   10 Omega = +14.358765186901 eV  lamdba = +86.36 nm  = +22.8525  = -8.4937\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 59.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16    2           50 \t 9.29e-04 \t 40.00% converged"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16    3           61 \t 3.27e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16- Davidson ran for 0.008831029secs.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28    2           50 \t 9.29e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28    3           61 \t 3.27e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28- Davidson ran for 0.008201092secs.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 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  = +21.2270  = +1.0021  = -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 ...            HOMO-0   -> LUMO+0    : 99.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    2 Omega = +13.911334530854 eV  lamdba = +89.14 nm  = +21.2962  = +1.0487  = -8.4336\r\n",
+      "T00 ERR ...   S =    2 Omega = +13.911334530855 eV  lamdba = +89.14 nm  = +21.2962  = +1.0487  = -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",
@@ -4271,15 +4262,15 @@
       "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  = +22.7986  = +0.2993  = -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 ...   S =    5 Omega = +14.603053905138 eV  lamdba = +84.91 nm  = +22.7986  = +0.2993  = -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",
       "T00 ERR ...   S =    6 Omega = +14.628354968692 eV  lamdba = +84.77 nm  = +22.8413  = +0.2732  = -8.4861\r\n",
-      "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 ...            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  = +22.8486  = +0.7042  = -8.5702\r\n",
+      "T00 ERR ...   S =    7 Omega = +14.982533297410 eV  lamdba = +82.76 nm  = +22.8486  = +0.7042  = -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  = +22.8816  = +0.6835  = -8.5641\r\n",
@@ -4290,14 +4281,14 @@
       "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  = +23.2244  = +2.2960  = -9.4906\r\n",
+      "T00 ERR ...   S =   10 Omega = +16.029823152365 eV  lamdba = +77.36 nm  = +23.2244  = +2.2960  = -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 ... 2024-8-28 20:19:16 BSE calculation took 0.018668578 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 BSE calculation took 0.018445717 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:16 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1"
      ]
     },
@@ -4306,21 +4297,14 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:17 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-8-28 20:19:17 Starting Solving for classical polarization with 1380 degrees of freedom."
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:17 CG: #iterations: 6, estimated error: 2.17453665036e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 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 ... 2024-8-28 20:19:17 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-8-28 20:19:17 Writing checkpoint to checkpoint_iter_2.hdf5"
+      "T00 ERR ... 2024-8-30 5:14:28 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Writing checkpoint to checkpoint_iter_2.hdf5"
      ]
     },
     {
@@ -4329,34 +4313,27 @@
      "text": [
       "\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.009162925927 RMS Dmat=0.03746356495 MaxDmat=0.1802321855\r\n",
-      "T00 ERR ... 2024-8-28 20:19:17 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n",
-      "T00 ERR ... 2024-8-28 20:19:17 --Total Energy all regions -39.72152455\r\n",
-      "T00 ERR ... 2024-8-28 20:19:17 --Inter Region SCF Iteration 3 of 50\r\n",
-      "T00 ERR ... 2024-8-28 20:19:17 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-28 20:19:17 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:17 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Region:polarregion 1 is not converged deltaE=0.0004121748193\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 --Total Energy all regions -39.72152455\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 --Inter Region SCF Iteration 3 of 50\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-28 20:19:17 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-28 20:19:17 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 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 ... 2024-8-28 20:19:17 Loaded DFT Basis Set 3-21G with 17 functions"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:17 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-8-28 20:19:17 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-8-28 20:19:17 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-8-28 20:19:17 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:19:17 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 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",
@@ -4366,10 +4343,10 @@
       "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 ... 2024-8-28 20:19:17 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-28 20:19:17 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:17 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-8-28 20:19:17 1350 External sites\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 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",
@@ -4429,9 +4406,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:17 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:19:17 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-8-28 20:19:17 Using hybrid functional with alpha=0.25"
+      "T00 ERR ... 2024-8-30 5:14:28 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-30 5:14:28 Calculating atom density for C"
      ]
     },
     {
@@ -4439,9 +4419,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:17 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-8-28 20:19:17 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-28 20:19:17 Calculating atom density for C"
+      "T00 ERR ... 2024-8-30 5:14:29 Calculating atom density for H"
      ]
     },
     {
@@ -4449,18 +4427,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 Calculating atom density for H"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-30 5:14:29 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-30 5:14:29 Iteration 1 of 100"
      ]
     },
     {
@@ -4468,11 +4438,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 Total Energy -40.1461104361\r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 DIIs error 0.219657090107\r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:29 Total Energy -40.1461104361\r\n",
+      "T00 ERR ... 2024-8-30 5:14:29 DIIs error 0.219657090107\r\n",
+      "T00 ERR ... 2024-8-30 5:14:29 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-30 5:14:29 Iteration 2 of 100"
      ]
     },
     {
@@ -4480,11 +4450,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 Total Energy -40.1820291538\r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 DIIs error 0.128764191557\r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 Delta Etot -0.0359187177227\r\n",
+      "T00 ERR ... 2024-8-30 5:14:29 Total Energy -40.1820291538\r\n",
+      "T00 ERR ... 2024-8-30 5:14:29 DIIs error 0.128764191557\r\n",
+      "T00 ERR ... 2024-8-30 5:14:29 Delta Etot -0.0359187177227\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-30 5:14:29 Iteration 3 of 100"
      ]
     },
     {
@@ -4492,11 +4462,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 Total Energy -40.1985034856\r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 DIIs error 0.0793380177009\r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 Delta Etot -0.016474331752\r\n",
+      "T00 ERR ... 2024-8-30 5:14:29 Total Energy -40.1985034856\r\n",
+      "T00 ERR ... 2024-8-30 5:14:29 DIIs error 0.0793380177009\r\n",
+      "T00 ERR ... 2024-8-30 5:14:29 Delta Etot -0.0164743317519\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-30 5:14:29 Iteration 4 of 100"
      ]
     },
     {
@@ -4504,11 +4474,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 Total Energy -40.2291644176\r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 DIIs error 0.0296232169398\r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 Delta Etot -0.0306609320061\r\n",
+      "T00 ERR ... 2024-8-30 5:14:29 Total Energy -40.2291644176\r\n",
+      "T00 ERR ... 2024-8-30 5:14:29 DIIs error 0.0296232169398\r\n",
+      "T00 ERR ... 2024-8-30 5:14:29 Delta Etot -0.0306609320061\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-30 5:14:29 Iteration 5 of 100"
      ]
     },
     {
@@ -4516,11 +4486,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 Total Energy -40.2290565164\r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 DIIs error 0.0312032228138\r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 Delta Etot 0.000107901128779\r\n",
+      "T00 ERR ... 2024-8-30 5:14:29 Total Energy -40.2290565164\r\n",
+      "T00 ERR ... 2024-8-30 5:14:29 DIIs error 0.0312032228138\r\n",
+      "T00 ERR ... 2024-8-30 5:14:29 Delta Etot 0.000107901128757\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-30 5:14:29 Iteration 6 of 100"
      ]
     },
     {
@@ -4528,11 +4498,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 Total Energy -40.2314078768\r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 DIIs error 0.000319032567225\r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 Delta Etot -0.00235136040769\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Total Energy -40.2314078768\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 DIIs error 0.000319032567259\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Delta Etot -0.0023513604077\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-30 5:14:30 Iteration 7 of 100"
      ]
     },
     {
@@ -4540,11 +4510,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 Total Energy -40.2314081318\r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 DIIs error 2.06134472045e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 Delta Etot -2.54969258151e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Total Energy -40.2314081318\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 DIIs error 2.06134472093e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Delta Etot -2.5496915157e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-30 5:14:30 Iteration 8 of 100"
      ]
     },
     {
@@ -4552,11 +4522,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 Total Energy -40.2314081321\r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 DIIs error 1.08375740508e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 Delta Etot -2.48583376106e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Total Energy -40.2314081321\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 DIIs error 1.08375740431e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Delta Etot -2.48675746661e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:18 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-30 5:14:30 Iteration 9 of 100"
      ]
     },
     {
@@ -4564,11 +4534,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Total Energy -40.2314081325\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 DIIs error 3.25965792544e-06\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Delta Etot -3.98770794163e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Total Energy -40.2314081325\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 DIIs error 3.25965791268e-06\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Delta Etot -3.98728161599e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-30 5:14:30 Iteration 10 of 100"
      ]
     },
     {
@@ -4576,11 +4546,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Total Energy -40.2314081325\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 DIIs error 8.88688273995e-07\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Delta Etot -3.90940613215e-11\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Total Energy -40.2314081325\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 DIIs error 8.88688268585e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Delta Etot -3.91366938857e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-30 5:14:30 Iteration 11 of 100"
      ]
     },
     {
@@ -4588,13 +4558,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Total Energy -40.2314081325\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 DIIs error 1.37597758626e-09\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Delta Etot -2.88480350719e-12\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Total Energy has converged to -2.88480351e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37597759e-09\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Final Single Point Energy -40.2314081325 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Final Local Exc contribution -5.18429843973 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Final Non Local Ex contribution -1.63926687355 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Total Energy -40.2314081325\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 DIIs error 1.37596630505e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Delta Etot -2.85638179776e-12\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Total Energy has converged to -2.8563818e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37596631e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Final Single Point Energy -40.2314081325 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Final Local Exc contribution -5.18429843973 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 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",
@@ -4614,24 +4584,17 @@
       "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 ... 2024-8-28 20:19:19 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0150025182632\r\n",
-      "\t\t dy=0.0336860379671\r\n",
+      "\t\t dy=0.0336860379672\r\n",
       "\t\t dz=-0.0134526153688\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 DFT calculation took 1.833744709 seconds."
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 DFT calculation took 1.810272663 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 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",
@@ -4646,22 +4609,29 @@
       "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 ... 2024-8-28 20:19:19 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 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 ... 2024-8-28 20:19:19 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-8-30 5:14:30 DFT data was created by xtp"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -4669,10 +4639,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Scissor shifting DFT energies by: 0 Hrt"
+      "T00 ERR ... 2024-8-30 5:14:30 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Scissor shifting DFT energies by: 0 Hrt"
      ]
     },
     {
@@ -4699,8 +4669,8 @@
       "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 ... 2024-8-28 20:19:19 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 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",
@@ -4719,23 +4689,23 @@
       "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 ... 2024-8-28 20:19:19 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 GW calculation took 0.132253035 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19    1           35 \t 1.43e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19    2           50 \t 8.71e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19    3           62 \t 2.86e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19- Davidson ran for 0.007376155secs.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 GW calculation took 0.133474735 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30    1           35 \t 1.43e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30    2           50 \t 8.71e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30    3           62 \t 2.86e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30- Davidson ran for 0.007509382secs.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 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  = +22.8275  = -11.2244\r\n",
       "T00 ERR ...    \r\n",
@@ -4745,7 +4715,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    4 Omega = +11.874668606378 eV  lamdba = +104.42 nm  = +22.4735  = -10.5988\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    5 Omega = +13.667861989887 eV  lamdba = +90.72 nm  = +22.2529  = -8.5851\r\n",
+      "T00 ERR ...   T =    5 Omega = +13.667861989886 eV  lamdba = +90.72 nm  = +22.2529  = -8.5851\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    6 Omega = +13.763161924050 eV  lamdba = +90.10 nm  = +22.3021  = -8.5389\r\n",
       "T00 ERR ...    \r\n",
@@ -4759,21 +4729,21 @@
       "T00 ERR ...   T =   10 Omega = +14.366470176068 eV  lamdba = +86.31 nm  = +22.8589  = -8.4924\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 61.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19    2           50 \t 9.31e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19    3           61 \t 3.33e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19- Davidson ran for 0.008250905secs.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30    2           50 \t 9.31e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30    3           61 \t 3.33e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30- Davidson ran for 0.008290293secs.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 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  = +21.2221  = +0.9871  = -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",
@@ -4811,13 +4781,13 @@
       "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  = +23.2236  = +2.2792  = -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 ... 2024-8-28 20:19:19 BSE calculation took 0.018146968 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 BSE calculation took 0.018446324 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1"
      ]
     },
@@ -4826,7 +4796,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Evaluating interaction between polarregion 1 and staticregion 2"
+      "T00 ERR ... 2024-8-30 5:14:30 Evaluating interaction between polarregion 1 and staticregion 2"
      ]
     },
     {
@@ -4834,13 +4804,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 CG: #iterations: 5, estimated error: 3.94306387924e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 CG: #iterations: 5, estimated error: 3.94306387927e-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 ... 2024-8-28 20:19:19 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Writing checkpoint to checkpoint_iter_3.hdf5"
+      "T00 ERR ... 2024-8-30 5:14:30 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:30 Writing checkpoint to checkpoint_iter_3.hdf5"
      ]
     },
     {
@@ -4849,15 +4819,15 @@
      "text": [
       "\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.0003293138318 RMS Dmat=0.01422268073 MaxDmat=0.07846303153\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 --Total Energy all regions -39.72103533\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 --Inter Region SCF Iteration 4 of 50\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:31 Region:polarregion 1 is not converged deltaE=0.000159912238\r\n",
+      "T00 ERR ... 2024-8-30 5:14:31 --Total Energy all regions -39.72103533\r\n",
+      "T00 ERR ... 2024-8-30 5:14:31 --Inter Region SCF Iteration 4 of 50\r\n",
+      "T00 ERR ... 2024-8-30 5:14:31 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:31 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:14:31 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-30 5:14:31 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-30 5:14:31 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",
@@ -4871,12 +4841,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-30 5:14:31 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-8-30 5:14:31 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-8-30 5:14:31 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:31 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-8-30 5:14:31 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:14:31 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",
@@ -4886,10 +4856,10 @@
       "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 ... 2024-8-28 20:19:19 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 1350 External sites\r\n",
+      "T00 ERR ... 2024-8-30 5:14:31 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-30 5:14:31 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:31 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-8-30 5:14:31 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",
@@ -4949,9 +4919,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Using hybrid functional with alpha=0.25"
+      "T00 ERR ... 2024-8-30 5:14:31 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:14:31 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-8-30 5:14:31 Using hybrid functional with alpha=0.25"
      ]
     },
     {
@@ -4959,9 +4929,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-28 20:19:19 Calculating atom density for C"
+      "T00 ERR ... 2024-8-30 5:14:31 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-8-30 5:14:31 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-30 5:14:31 Calculating atom density for C"
      ]
     },
     {
@@ -4969,7 +4939,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:20 Calculating atom density for H"
+      "T00 ERR ... 2024-8-30 5:14:31 Calculating atom density for H"
      ]
     },
     {
@@ -4977,10 +4947,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:20 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-30 5:14:31 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:20 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-30 5:14:31 Iteration 1 of 100"
      ]
     },
     {
@@ -4988,11 +4958,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:20 Total Energy -40.1458598207\r\n",
-      "T00 ERR ... 2024-8-28 20:19:20 DIIs error 0.219656742681\r\n",
-      "T00 ERR ... 2024-8-28 20:19:20 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.1458598207\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 DIIs error 0.219656742681\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:20 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-30 5:14:32 Iteration 2 of 100"
      ]
     },
     {
@@ -5000,11 +4970,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:20 Total Energy -40.18177831\r\n",
-      "T00 ERR ... 2024-8-28 20:19:20 DIIs error 0.128764129509\r\n",
-      "T00 ERR ... 2024-8-28 20:19:20 Delta Etot -0.0359184893321\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.18177831\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 DIIs error 0.128764129509\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Delta Etot -0.0359184893321\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:20 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-30 5:14:32 Iteration 3 of 100"
      ]
     },
     {
@@ -5012,11 +4982,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:20 Total Energy -40.1982525566\r\n",
-      "T00 ERR ... 2024-8-28 20:19:20 DIIs error 0.0793380371981\r\n",
-      "T00 ERR ... 2024-8-28 20:19:20 Delta Etot -0.0164742465678\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.1982525566\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 DIIs error 0.0793380371981\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Delta Etot -0.0164742465678\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:20 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-30 5:14:32 Iteration 4 of 100"
      ]
     },
     {
@@ -5024,11 +4994,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Total Energy -40.2289133259\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 DIIs error 0.0296216588801\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Delta Etot -0.0306607692472\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.2289133259\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 DIIs error 0.0296216588801\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Delta Etot -0.0306607692472\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-30 5:14:32 Iteration 5 of 100"
      ]
     },
     {
@@ -5036,11 +5006,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Total Energy -40.2288054327\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 DIIs error 0.0312016728405\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Delta Etot 0.000107893193857\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.2288054327\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 DIIs error 0.0312016728405\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Delta Etot 0.000107893193828\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-30 5:14:32 Iteration 6 of 100"
      ]
     },
     {
@@ -5048,11 +5018,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Total Energy -40.2311567742\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 DIIs error 0.000318998771154\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Delta Etot -0.00235134156111\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.2311567742\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 DIIs error 0.00031899877112\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Delta Etot -0.00235134156111\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-30 5:14:32 Iteration 7 of 100"
      ]
     },
     {
@@ -5060,11 +5030,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Total Energy -40.2311570292\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 DIIs error 2.05176369851e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Delta Etot -2.54942136735e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.2311570292\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 DIIs error 2.05176369571e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Delta Etot -2.54942108313e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-30 5:14:32 Iteration 8 of 100"
      ]
     },
     {
@@ -5072,11 +5042,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Total Energy -40.2311570294\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 DIIs error 1.0828860256e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Delta Etot -2.45805154009e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.2311570294\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 DIIs error 1.08288602213e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Delta Etot -2.4574831059e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-30 5:14:32 Iteration 9 of 100"
      ]
     },
     {
@@ -5084,11 +5054,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Total Energy -40.2311570298\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 DIIs error 3.38123575572e-06\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Delta Etot -3.93548305055e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.2311570298\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 DIIs error 3.38123567412e-06\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Delta Etot -3.93583832192e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-30 5:14:32 Iteration 10 of 100"
      ]
     },
     {
@@ -5096,11 +5066,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Total Energy -40.2311570298\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 DIIs error 9.0155881009e-07\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Delta Etot -4.23199253419e-11\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.2311570298\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 DIIs error 9.01558786799e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Delta Etot -4.22915036324e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-30 5:14:32 Iteration 11 of 100"
      ]
     },
     {
@@ -5108,13 +5078,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Total Energy -40.2311570298\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 DIIs error 1.371488001e-09\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Delta Etot -2.92743607133e-12\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Total Energy has converged to -2.92743607e-12[Ha] after 11 iterations. DIIS error is converged up to 1.371488e-09\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Final Single Point Energy -40.2311570298 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Final Local Exc contribution -5.1842972773 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Final Non Local Ex contribution -1.63926650414 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Total Energy -40.2311570298\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 DIIs error 1.37149137458e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Delta Etot -2.92743607133e-12\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Total Energy has converged to -2.92743607e-12[Ha] after 11 iterations. DIIS error is converged up to 1.37149137e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Final Single Point Energy -40.2311570298 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Final Local Exc contribution -5.1842972773 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 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",
@@ -5134,17 +5104,17 @@
       "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 ... 2024-8-28 20:19:21 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=0.0171961071928\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 ... 2024-8-28 20:19:21 DFT calculation took 1.811618055 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 DFT calculation took 1.819453975 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 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",
@@ -5159,29 +5129,28 @@
       "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 ... 2024-8-28 20:19:21 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 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 ... 2024-8-28 20:19:21 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Loaded Auxbasis Set aux-def2-svp"
+      "T00 ERR ... 2024-8-30 5:14:32 DFT data was created by xtp\r\n"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-8-30 5:14:32 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -5189,10 +5158,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-8-30 5:14:32 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",
@@ -5212,8 +5181,8 @@
       "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 ... 2024-8-28 20:19:21 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 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",
@@ -5232,16 +5201,16 @@
       "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 ... 2024-8-28 20:19:21 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 GW calculation took 0.131456981 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21    1           35 \t 1.42e-02 \t  0.00% converged"
+      "T00 ERR ... 2024-8-30 5:14:33 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 GW calculation took 0.131750298 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33    1           35 \t 1.42e-02 \t  0.00% converged"
      ]
     },
     {
@@ -5249,13 +5218,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21    2           50 \t 8.66e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21    3           62 \t 2.83e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21- Davidson ran for 0.008598699secs.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-8-30 5:14:33    2           50 \t 8.66e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33    3           62 \t 2.83e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33- Davidson ran for 0.008722807secs.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 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  = +22.8066  = -11.2105\r\n",
       "T00 ERR ...    \r\n",
@@ -5279,36 +5248,36 @@
       "T00 ERR ...   T =   10 Omega = +14.370760772512 eV  lamdba = +86.29 nm  = +22.8625  = -8.4918\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 59.8%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21    3           61 \t 3.36e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21- Davidson ran for 0.008171677secs.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33    3           61 \t 3.36e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33- Davidson ran for 0.008263399secs.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 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  = +21.2211  = +0.9816  = -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 ...            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  = +21.2948  = +1.0336  = -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 ...            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 = +13.964478239546 eV  lamdba = +88.80 nm  = +21.3551  = +1.1809  = -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  = +22.7212  = +0.3347  = -8.5027\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1671 dy = -0.0651 dz = +0.0373 |d|^2 = +0.0336 f = +0.0120\r\n",
+      "T00 ERR ...   S =    4 Omega = +14.553151723760 eV  lamdba = +85.20 nm  = +22.7212  = +0.3347  = -8.5027\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1671 dy = +0.0651 dz = -0.0373 |d|^2 = +0.0336 f = +0.0120\r\n",
       "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  = +22.7856  = +0.3181  = -8.5023\r\n",
@@ -5320,24 +5289,24 @@
       "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  = +22.8533  = +0.7066  = -8.5704\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0544 dy = +0.0836 dz = +0.0645 |d|^2 = +0.0141 f = +0.0052\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0544 dy = -0.0836 dz = -0.0645 |d|^2 = +0.0141 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.012626209267 eV  lamdba = +82.60 nm  = +22.9031  = +0.6695  = -8.5599\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0235 dy = +0.0453 dz = -0.0331 |d|^2 = +0.0037 f = +0.0014\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0235 dy = -0.0453 dz = +0.0331 |d|^2 = +0.0037 f = +0.0014\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 69.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +15.999483394098 eV  lamdba = +77.50 nm  = +23.1699  = +2.1930  = -9.3634\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9040 dy = +0.8756 dz = -0.5764 |d|^2 = +1.9162 f = +0.7511\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.9040 dy = -0.8756 dz = +0.5764 |d|^2 = +1.9162 f = +0.7511\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 59.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +16.031470675674 eV  lamdba = +77.35 nm  = +23.2242  = +2.2784  = -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 ...            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 ... 2024-8-28 20:19:21 BSE calculation took 0.019448111 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 BSE calculation took 0.019701745 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:21 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1"
      ]
     },
@@ -5346,8 +5315,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:22 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-8-28 20:19:22 Starting Solving for classical polarization with 1380 degrees of freedom."
+      "T00 ERR ... 2024-8-30 5:14:33 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 Starting Solving for classical polarization with 1380 degrees of freedom."
      ]
     },
     {
@@ -5355,12 +5324,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:22 CG: #iterations: 5, estimated error: 1.82320981152e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 CG: #iterations: 5, estimated error: 1.8232098115e-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 ... 2024-8-28 20:19:22 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-8-28 20:19:22 Writing checkpoint to checkpoint_iter_4.hdf5"
+      "T00 ERR ... 2024-8-30 5:14:33 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 Writing checkpoint to checkpoint_iter_4.hdf5"
      ]
     },
     {
@@ -5369,22 +5338,22 @@
      "text": [
       "\r\n",
       "T00 ERR ...  Region:qmregion 0 is not converged deltaE=0.0001281011347 RMS Dmat=0.006202998419 MaxDmat=0.03552164256\r\n",
-      "T00 ERR ... 2024-8-28 20:19:22 Region:polarregion 1 is not converged deltaE=6.721389319e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:22 --Total Energy all regions -39.72084001\r\n",
-      "T00 ERR ... 2024-8-28 20:19:22 --Inter Region SCF Iteration 5 of 50\r\n",
-      "T00 ERR ... 2024-8-28 20:19:22 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-28 20:19:22 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:22 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 Region:polarregion 1 is not converged deltaE=6.721389319e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 --Total Energy all regions -39.72084001\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 --Inter Region SCF Iteration 5 of 50\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-28 20:19:22 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-28 20:19:22 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 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 ... 2024-8-28 20:19:22 Loaded DFT Basis Set 3-21G with 17 functions"
+      "T00 ERR ... 2024-8-30 5:14:33 Loaded DFT Basis Set 3-21G with 17 functions"
      ]
     },
     {
@@ -5392,11 +5361,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:22 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-8-28 20:19:22 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-8-28 20:19:22 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-8-28 20:19:22 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:19:22 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -5406,10 +5375,10 @@
       "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 ... 2024-8-28 20:19:22 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-28 20:19:22 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:22 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-8-28 20:19:22 1350 External sites\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 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",
@@ -5469,9 +5438,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:22 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:19:22 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-8-28 20:19:22 Using hybrid functional with alpha=0.25"
+      "T00 ERR ... 2024-8-30 5:14:33 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 Using hybrid functional with alpha=0.25"
      ]
     },
     {
@@ -5479,9 +5448,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:22 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-8-28 20:19:22 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-28 20:19:22 Calculating atom density for C"
+      "T00 ERR ... 2024-8-30 5:14:33 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-30 5:14:33 Calculating atom density for C"
      ]
     },
     {
@@ -5489,7 +5458,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 Calculating atom density for H"
+      "T00 ERR ... 2024-8-30 5:14:34 Calculating atom density for H"
      ]
     },
     {
@@ -5497,10 +5466,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-30 5:14:34 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-30 5:14:34 Iteration 1 of 100"
      ]
     },
     {
@@ -5508,11 +5477,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.1457508062\r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 DIIs error 0.219656634866\r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:34 Total Energy -40.1457508062\r\n",
+      "T00 ERR ... 2024-8-30 5:14:34 DIIs error 0.219656634866\r\n",
+      "T00 ERR ... 2024-8-30 5:14:34 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-30 5:14:34 Iteration 2 of 100"
      ]
     },
     {
@@ -5520,11 +5489,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.1816692356\r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 DIIs error 0.128764122054\r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 Delta Etot -0.0359184293979\r\n",
+      "T00 ERR ... 2024-8-30 5:14:34 Total Energy -40.1816692356\r\n",
+      "T00 ERR ... 2024-8-30 5:14:34 DIIs error 0.128764122054\r\n",
+      "T00 ERR ... 2024-8-30 5:14:34 Delta Etot -0.0359184293978\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-30 5:14:34 Iteration 3 of 100"
      ]
     },
     {
@@ -5532,11 +5501,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.1981434648\r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 DIIs error 0.0793380500478\r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 Delta Etot -0.0164742292209\r\n",
+      "T00 ERR ... 2024-8-30 5:14:34 Total Energy -40.1981434648\r\n",
+      "T00 ERR ... 2024-8-30 5:14:34 DIIs error 0.0793380500478\r\n",
+      "T00 ERR ... 2024-8-30 5:14:34 Delta Etot -0.016474229221\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-30 5:14:34 Iteration 4 of 100"
      ]
     },
     {
@@ -5544,11 +5513,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.2288041953\r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 DIIs error 0.0296202360613\r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 Delta Etot -0.0306607304652\r\n",
+      "T00 ERR ... 2024-8-30 5:14:34 Total Energy -40.2288041953\r\n",
+      "T00 ERR ... 2024-8-30 5:14:34 DIIs error 0.0296202360613\r\n",
+      "T00 ERR ... 2024-8-30 5:14:34 Delta Etot -0.0306607304651\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-30 5:14:34 Iteration 5 of 100"
      ]
     },
     {
@@ -5556,11 +5525,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.2286963076\r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 DIIs error 0.0312002643586\r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 Delta Etot 0.00010788767603\r\n",
+      "T00 ERR ... 2024-8-30 5:14:34 Total Energy -40.2286963076\r\n",
+      "T00 ERR ... 2024-8-30 5:14:34 DIIs error 0.0312002643586\r\n",
+      "T00 ERR ... 2024-8-30 5:14:34 Delta Etot 0.000107887676009\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-30 5:14:34 Iteration 6 of 100"
      ]
     },
     {
@@ -5568,11 +5537,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.2310476427\r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 DIIs error 0.000318973655879\r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 Delta Etot -0.00235133507844\r\n",
+      "T00 ERR ... 2024-8-30 5:14:34 Total Energy -40.2310476427\r\n",
+      "T00 ERR ... 2024-8-30 5:14:34 DIIs error 0.00031897365588\r\n",
+      "T00 ERR ... 2024-8-30 5:14:34 Delta Etot -0.00235133507851\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-30 5:14:34 Iteration 7 of 100"
      ]
     },
     {
@@ -5580,11 +5549,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.2310478976\r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 DIIs error 2.04716167493e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 Delta Etot -2.54919825693e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:34 Total Energy -40.2310478976\r\n",
+      "T00 ERR ... 2024-8-30 5:14:34 DIIs error 2.04716167395e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:34 Delta Etot -2.54919761744e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-30 5:14:34 Iteration 8 of 100"
      ]
     },
     {
@@ -5592,11 +5561,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.2310478978\r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 DIIs error 1.08244856343e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 Delta Etot -2.44327225118e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Total Energy -40.2310478978\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 DIIs error 1.0824485636e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Delta Etot -2.44298803409e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-30 5:14:35 Iteration 9 of 100"
      ]
     },
     {
@@ -5604,11 +5573,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.2310478982\r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 DIIs error 3.44413818133e-06\r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 Delta Etot -3.90969034925e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Total Energy -40.2310478982\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 DIIs error 3.44413815711e-06\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Delta Etot -3.91011667489e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-30 5:14:35 Iteration 10 of 100"
      ]
     },
     {
@@ -5616,11 +5585,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 Total Energy -40.2310478983\r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 DIIs error 9.06044450984e-07\r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 Delta Etot -4.39399627794e-11\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Total Energy -40.2310478983\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 DIIs error 9.06044458956e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Delta Etot -4.38973302153e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:23 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-30 5:14:35 Iteration 11 of 100"
      ]
     },
     {
@@ -5628,13 +5597,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Total Energy -40.2310478983\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 DIIs error 1.36761559294e-09\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Delta Etot -2.98427949019e-12\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Total Energy has converged to -2.98427949e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36761559e-09\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Final Single Point Energy -40.2310478983 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Final Local Exc contribution -5.18429688777 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Final Non Local Ex contribution -1.6392663765 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Total Energy -40.2310478983\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 DIIs error 1.36763162238e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Delta Etot -3.07665004584e-12\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Total Energy has converged to -3.07665005e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36763162e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Final Single Point Energy -40.2310478983 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Final Local Exc contribution -5.18429688777 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 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",
@@ -5654,17 +5623,17 @@
       "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 ... 2024-8-28 20:19:24 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 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 ... 2024-8-28 20:19:24 DFT calculation took 1.810240058 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 DFT calculation took 1.815829688 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 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",
@@ -5679,18 +5648,18 @@
       "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 ... 2024-8-28 20:19:24 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 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 ... 2024-8-28 20:19:24 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Loaded Auxbasis Set aux-def2-svp"
+      "T00 ERR ... 2024-8-30 5:14:35 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Loaded Auxbasis Set aux-def2-svp"
      ]
     },
     {
@@ -5698,10 +5667,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-8-30 5:14:35 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -5709,10 +5678,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Scissor shifting DFT energies by: 0 Hrt\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 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",
@@ -5732,8 +5701,8 @@
       "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 ... 2024-8-28 20:19:24 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 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",
@@ -5752,27 +5721,27 @@
       "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 ... 2024-8-28 20:19:24 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 GW calculation took 0.131766499 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24    2           50 \t 8.62e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24    3           62 \t 2.82e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24- Davidson ran for 0.007354234secs.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 GW calculation took 0.131077383 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35    1           35 \t 1.42e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35    2           50 \t 8.62e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35    3           62 \t 2.82e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35- Davidson ran for 0.0074147secs.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 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  = +22.7976  = -11.2046\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    2 Omega = +11.767679643090 eV  lamdba = +105.37 nm  = +22.9495  = -11.1819\r\n",
+      "T00 ERR ...   T =    2 Omega = +11.767679643091 eV  lamdba = +105.37 nm  = +22.9495  = -11.1819\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    3 Omega = +11.824595608931 eV  lamdba = +104.87 nm  = +22.4687  = -10.6441\r\n",
       "T00 ERR ...    \r\n",
@@ -5782,24 +5751,23 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    6 Omega = +13.753158477043 eV  lamdba = +90.16 nm  = +22.2968  = -8.5437\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    7 Omega = +13.940927567408 eV  lamdba = +88.95 nm  = +22.3937  = -8.4528\r\n",
+      "T00 ERR ...   T =    7 Omega = +13.940927567409 eV  lamdba = +88.95 nm  = +22.3937  = -8.4528\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    8 Omega = +14.130538416836 eV  lamdba = +87.75 nm  = +22.7328  = -8.6022\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    9 Omega = +14.225578813984 eV  lamdba = +87.17 nm  = +22.8416  = -8.6161\r\n",
+      "T00 ERR ...   T =    9 Omega = +14.225578813985 eV  lamdba = +87.17 nm  = +22.8416  = -8.6161\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   10 Omega = +14.372864641927 eV  lamdba = +86.27 nm  = +22.8643  = -8.4915\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 58.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24    1           35 \t 1.29e-02 \t  0.00% converged"
+      "T00 ERR ... 2024-8-30 5:14:35 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35    0           20 \t 1.28e-01 \t  0.00% converged"
      ]
     },
     {
@@ -5807,24 +5775,25 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24    3           61 \t 3.37e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24- Davidson ran for 0.011705883secs.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-8-30 5:14:35    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35    3           61 \t 3.37e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35- Davidson ran for 0.012496244secs.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 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  = +21.2209  = +0.9794  = -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 = +13.901164503550 eV  lamdba = +89.20 nm  = +21.2944  = +1.0310  = -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 ...   S =    2 Omega = +13.901164503551 eV  lamdba = +89.20 nm  = +21.2944  = +1.0310  = -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",
       "T00 ERR ...   S =    3 Omega = +13.965434297603 eV  lamdba = +88.79 nm  = +21.3564  = +1.1836  = -8.5745\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6223 dy = +0.3136 dz = -0.6422 |d|^2 = +0.8979 f = +0.3072\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6223 dy = -0.3136 dz = +0.6422 |d|^2 = +0.8979 f = +0.3072\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551993469602 eV  lamdba = +85.21 nm  = +22.7184  = +0.3369  = -8.5033\r\n",
@@ -5846,18 +5815,18 @@
       "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 = +15.999217943456 eV  lamdba = +77.50 nm  = +23.1691  = +2.1906  = -9.3604\r\n",
+      "T00 ERR ...   S =    9 Omega = +15.999217943457 eV  lamdba = +77.50 nm  = +23.1691  = +2.1906  = -9.3604\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.8987 dy = +0.8751 dz = -0.5822 |d|^2 = +1.9125 f = +0.7497\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 60.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   10 Omega = +16.031660197432 eV  lamdba = +77.35 nm  = +23.2247  = +2.2789  = -9.4719\r\n",
+      "T00 ERR ...   S =   10 Omega = +16.031660197433 eV  lamdba = +77.35 nm  = +23.2247  = +2.2789  = -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 ... 2024-8-28 20:19:24 BSE calculation took 0.021689963 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 BSE calculation took 0.022544396 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1"
      ]
     },
@@ -5866,8 +5835,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Starting Solving for classical polarization with 1380 degrees of freedom."
+      "T00 ERR ... 2024-8-30 5:14:35 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Starting Solving for classical polarization with 1380 degrees of freedom."
      ]
     },
     {
@@ -5875,12 +5844,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 CG: #iterations: 4, estimated error: 2.79197056185e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 CG: #iterations: 4, estimated error: 2.79197056171e-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 ... 2024-8-28 20:19:24 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Writing checkpoint to checkpoint_iter_5.hdf5"
+      "T00 ERR ... 2024-8-30 5:14:35 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Writing checkpoint to checkpoint_iter_5.hdf5"
      ]
     },
     {
@@ -5888,23 +5857,23 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.867575397e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 --Total Energy all regions -39.72075119\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 --Inter Region SCF Iteration 6 of 50\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.867575388e-05 RMS Dmat=0.002859480376 MaxDmat=0.01648145294\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Region:polarregion 1 is converged deltaE=3.014195544e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 --Total Energy all regions -39.72075119\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 --Inter Region SCF Iteration 6 of 50\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 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 ... 2024-8-28 20:19:24 Loaded DFT Basis Set 3-21G with 17 functions"
+      "T00 ERR ... 2024-8-30 5:14:35 Loaded DFT Basis Set 3-21G with 17 functions"
      ]
     },
     {
@@ -5912,11 +5881,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 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",
@@ -5926,10 +5895,10 @@
       "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 ... 2024-8-28 20:19:24 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 1350 External sites\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-8-30 5:14:35 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",
@@ -5989,10 +5958,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-8-30 5:14:36 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:14:36 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-8-30 5:14:36 Using hybrid functional with alpha=0.25"
      ]
     },
     {
@@ -6000,8 +5968,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-28 20:19:24 Calculating atom density for C"
+      "T00 ERR ... 2024-8-30 5:14:36 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-8-30 5:14:36 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-30 5:14:36 Calculating atom density for C"
      ]
     },
     {
@@ -6009,7 +5978,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:25 Calculating atom density for H"
+      "T00 ERR ... 2024-8-30 5:14:36 Calculating atom density for H"
      ]
     },
     {
@@ -6017,10 +5986,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:25 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-30 5:14:36 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:25 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-30 5:14:36 Iteration 1 of 100"
      ]
     },
     {
@@ -6028,11 +5997,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:25 Total Energy -40.1456999885\r\n",
-      "T00 ERR ... 2024-8-28 20:19:25 DIIs error 0.219656595376\r\n",
-      "T00 ERR ... 2024-8-28 20:19:25 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:36 Total Energy -40.1456999885\r\n",
+      "T00 ERR ... 2024-8-30 5:14:36 DIIs error 0.219656595376\r\n",
+      "T00 ERR ... 2024-8-30 5:14:36 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:25 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-30 5:14:36 Iteration 2 of 100"
      ]
     },
     {
@@ -6040,11 +6009,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:25 Total Energy -40.1816183995\r\n",
-      "T00 ERR ... 2024-8-28 20:19:25 DIIs error 0.128764123013\r\n",
-      "T00 ERR ... 2024-8-28 20:19:25 Delta Etot -0.0359184109961\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.1816183995\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 DIIs error 0.128764123013\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Delta Etot -0.0359184109961\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:25 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-30 5:14:37 Iteration 3 of 100"
      ]
     },
     {
@@ -6052,11 +6021,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:25 Total Energy -40.1980926253\r\n",
-      "T00 ERR ... 2024-8-28 20:19:25 DIIs error 0.0793380568513\r\n",
-      "T00 ERR ... 2024-8-28 20:19:25 Delta Etot -0.0164742257879\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.1980926253\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 DIIs error 0.0793380568514\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Delta Etot -0.0164742257879\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:25 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-30 5:14:37 Iteration 4 of 100"
      ]
     },
     {
@@ -6064,11 +6033,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:25 Total Energy -40.2287533453\r\n",
-      "T00 ERR ... 2024-8-28 20:19:25 DIIs error 0.0296194045295\r\n",
-      "T00 ERR ... 2024-8-28 20:19:25 Delta Etot -0.0306607200514\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.2287533453\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 DIIs error 0.0296194045295\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Delta Etot -0.0306607200513\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:25 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-30 5:14:37 Iteration 5 of 100"
      ]
     },
     {
@@ -6076,11 +6045,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:25 Total Energy -40.2286454607\r\n",
-      "T00 ERR ... 2024-8-28 20:19:25 DIIs error 0.031199442009\r\n",
-      "T00 ERR ... 2024-8-28 20:19:25 Delta Etot 0.000107884684695\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.2286454607\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 DIIs error 0.031199442009\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Delta Etot 0.000107884684631\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:25 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-30 5:14:37 Iteration 6 of 100"
      ]
     },
     {
@@ -6088,11 +6057,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Total Energy -40.2309967932\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 DIIs error 0.000318959743517\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Delta Etot -0.00235133250546\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.2309967932\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 DIIs error 0.000318959743539\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Delta Etot -0.00235133250541\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-30 5:14:37 Iteration 7 of 100"
      ]
     },
     {
@@ -6100,11 +6069,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Total Energy -40.2309970481\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 DIIs error 2.04495632582e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Delta Etot -2.54907206454e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.2309970481\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 DIIs error 2.04495632878e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Delta Etot -2.54907206454e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-30 5:14:37 Iteration 8 of 100"
      ]
     },
     {
@@ -6112,11 +6081,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Total Energy -40.2309970483\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 DIIs error 1.08223442116e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Delta Etot -2.435172064e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.2309970483\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 DIIs error 1.08223442408e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Delta Etot -2.43502995545e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-30 5:14:37 Iteration 9 of 100"
      ]
     },
     {
@@ -6124,11 +6093,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Total Energy -40.2309970487\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 DIIs error 3.4737380433e-06\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Delta Etot -3.90031118513e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.2309970487\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 DIIs error 3.47373810508e-06\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Delta Etot -3.90059540223e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-30 5:14:37 Iteration 10 of 100"
      ]
     },
     {
@@ -6136,11 +6105,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Total Energy -40.2309970487\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 DIIs error 9.07910968006e-07\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Delta Etot -4.46647163699e-11\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.2309970487\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 DIIs error 9.07910956965e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Delta Etot -4.46505055152e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-30 5:14:37 Iteration 11 of 100"
      ]
     },
     {
@@ -6148,13 +6117,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Total Energy -40.2309970488\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 DIIs error 1.36525480378e-09\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Delta Etot -2.92033064397e-12\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Total Energy has converged to -2.92033064e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3652548e-09\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Final Single Point Energy -40.2309970488 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Final Local Exc contribution -5.18429673679 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Final Non Local Ex contribution -1.63926632589 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Total Energy -40.2309970488\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 DIIs error 1.36524368867e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Delta Etot -2.94164692605e-12\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Total Energy has converged to -2.94164693e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36524369e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Final Single Point Energy -40.2309970488 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Final Local Exc contribution -5.18429673679 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 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",
@@ -6174,17 +6143,17 @@
       "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 ... 2024-8-28 20:19:26 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 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 ... 2024-8-28 20:19:26 DFT calculation took 1.808835954 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 DFT calculation took 1.819161268 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 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",
@@ -6199,29 +6168,18 @@
       "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 ... 2024-8-28 20:19:26 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 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 ... 2024-8-28 20:19:26 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Calculating Mmn_beta (3-center-repulsion x orbitals)  "
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-8-30 5:14:37 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Loaded Auxbasis Set aux-def2-svp"
      ]
     },
     {
@@ -6229,10 +6187,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Scissor shifting DFT energies by: 0 Hrt"
+      "T00 ERR ... 2024-8-30 5:14:37 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -6240,6 +6198,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 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",
@@ -6259,8 +6221,8 @@
       "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 ... 2024-8-28 20:19:26 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 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",
@@ -6279,27 +6241,34 @@
       "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 ... 2024-8-28 20:19:26 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 GW calculation took 0.132754449 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26    2           50 \t 8.61e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26- Davidson ran for 0.007361948secs.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 GW calculation took 0.132036974 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37    2           50 \t 8.61e-04 \t 10.00% converged"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37- Davidson ran for 0.007259597secs.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
       "T00 ERR ...   T =    1 Omega = +11.591622701922 eV  lamdba = +106.97 nm  = +22.7934  = -11.2018\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    2 Omega = +11.768083701889 eV  lamdba = +105.37 nm  = +22.9500  = -11.1820\r\n",
+      "T00 ERR ...   T =    2 Omega = +11.768083701890 eV  lamdba = +105.37 nm  = +22.9500  = -11.1820\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    3 Omega = +11.825946546411 eV  lamdba = +104.85 nm  = +22.4766  = -10.6506\r\n",
       "T00 ERR ...    \r\n",
@@ -6307,7 +6276,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    5 Omega = +13.657554351481 eV  lamdba = +90.79 nm  = +22.2474  = -8.5899\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    6 Omega = +13.751582530029 eV  lamdba = +90.17 nm  = +22.2960  = -8.5444\r\n",
+      "T00 ERR ...   T =    6 Omega = +13.751582530030 eV  lamdba = +90.17 nm  = +22.2960  = -8.5444\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.942229649741 eV  lamdba = +88.94 nm  = +22.3946  = -8.4523\r\n",
       "T00 ERR ...    \r\n",
@@ -6319,39 +6288,32 @@
       "T00 ERR ...   T =   10 Omega = +14.373871220743 eV  lamdba = +86.27 nm  = +22.8652  = -8.4914\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 57.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26- Davidson ran for 0.008466171secs.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Solved BSE for singlets "
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37- Davidson ran for 0.009206753secs.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 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  = +21.2209  = +0.9784  = -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",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.900473161880 eV  lamdba = +89.21 nm  = +21.2941  = +1.0297  = -8.4233\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1930 dy = -0.6254 dz = -0.4737 |d|^2 = +0.6528 f = +0.2223\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1930 dy = +0.6254 dz = +0.4737 |d|^2 = +0.6528 f = +0.2223\r\n",
       "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  = +21.3569  = +1.1849  = -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  = +22.7172  = +0.3379  = -8.5036\r\n",
@@ -6359,18 +6321,18 @@
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 76.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    5 Omega = +14.601199370556 eV  lamdba = +84.92 nm  = +22.7829  = +0.3222  = -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  = +22.8476  = +0.2779  = -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 ...   S =    6 Omega = +14.637094842540 eV  lamdba = +84.72 nm  = +22.8476  = +0.2779  = -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 ...            HOMO-0   -> LUMO+2    : 55.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    7 Omega = +14.990522848015 eV  lamdba = +82.72 nm  = +22.8541  = +0.7066  = -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 ...   S =    7 Omega = +14.990522848016 eV  lamdba = +82.72 nm  = +22.8541  = +0.7066  = -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 = +15.014389990471 eV  lamdba = +82.59 nm  = +22.9061  = +0.6675  = -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 ...            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 = +15.999102976036 eV  lamdba = +77.50 nm  = +23.1687  = +2.1895  = -9.3590\r\n",
@@ -6380,11 +6342,11 @@
       "T00 ERR ...   S =   10 Omega = +16.031749344903 eV  lamdba = +77.35 nm  = +23.2249  = +2.2793  = -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 ... 2024-8-28 20:19:26 BSE calculation took 0.018478093 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 BSE calculation took 0.019117836 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:14:37 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1"
      ]
     },
@@ -6393,8 +6355,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-8-28 20:19:26 Starting Solving for classical polarization with 1380 degrees of freedom."
+      "T00 ERR ... 2024-8-30 5:14:38 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:38 Starting Solving for classical polarization with 1380 degrees of freedom."
      ]
     },
     {
@@ -6402,12 +6364,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:27 CG: #iterations: 3, estimated error: 4.09466171193e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:38 CG: #iterations: 3, estimated error: 4.09466171213e-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 ... 2024-8-28 20:19:27 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-8-28 20:19:27 Writing checkpoint to checkpoint_iter_6.hdf5"
+      "T00 ERR ... 2024-8-30 5:14:38 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:38 Writing checkpoint to checkpoint_iter_6.hdf5"
      ]
     },
     {
@@ -6415,28 +6377,35 @@
      "output_type": "stream",
      "text": [
       "\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 ... 2024-8-28 20:19:27 Region:polarregion 1 is converged deltaE=1.394087916e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:27 --Total Energy all regions -39.72070933\r\n",
-      "T00 ERR ... 2024-8-28 20:19:27 --Inter Region SCF Iteration 7 of 50\r\n",
-      "T00 ERR ... 2024-8-28 20:19:27 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-28 20:19:27 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:27 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=2.792139747e-05 RMS Dmat=0.001340916579 MaxDmat=0.007730807227\r\n",
+      "T00 ERR ... 2024-8-30 5:14:38 Region:polarregion 1 is converged deltaE=1.394087917e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:38 --Total Energy all regions -39.72070933\r\n",
+      "T00 ERR ... 2024-8-30 5:14:38 --Inter Region SCF Iteration 7 of 50\r\n",
+      "T00 ERR ... 2024-8-30 5:14:38 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:38 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:14:38 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-28 20:19:27 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-28 20:19:27 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-30 5:14:38 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-30 5:14:38 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 ... 2024-8-28 20:19:27 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-8-28 20:19:27 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-8-28 20:19:27 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-8-28 20:19:27 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-8-28 20:19:27 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:19:27 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-30 5:14:38 Loaded DFT Basis Set 3-21G with 17 functions"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-30 5:14:38 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-8-30 5:14:38 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:38 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-8-30 5:14:38 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:14:38 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",
@@ -6446,10 +6415,10 @@
       "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 ... 2024-8-28 20:19:27 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-28 20:19:27 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:27 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-8-28 20:19:27 1350 External sites\r\n",
+      "T00 ERR ... 2024-8-30 5:14:38 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-30 5:14:38 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:38 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-8-30 5:14:38 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",
@@ -6509,12 +6478,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:27 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:19:27 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-8-28 20:19:27 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-8-28 20:19:27 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-8-28 20:19:27 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-28 20:19:27 Calculating atom density for C"
+      "T00 ERR ... 2024-8-30 5:14:38 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:14:38 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-8-30 5:14:38 Using hybrid functional with alpha=0.25"
      ]
     },
     {
@@ -6522,7 +6488,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:27 Calculating atom density for H"
+      "T00 ERR ... 2024-8-30 5:14:38 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-8-30 5:14:38 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-30 5:14:38 Calculating atom density for C"
      ]
     },
     {
@@ -6530,10 +6498,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 STARTING SCF cycle\r\n",
-      "T00 ERR ...  --------------------------------------------------------------------------\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-30 5:14:39 Calculating atom density for H"
      ]
     },
     {
@@ -6541,11 +6506,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.1456786595\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 DIIs error 0.219656579317\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:39 STARTING SCF cycle\r\n",
+      "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-30 5:14:39 Iteration 1 of 100"
      ]
     },
     {
@@ -6553,7 +6517,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.1815970641"
+      "T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.1456786595\r\n",
+      "T00 ERR ... 2024-8-30 5:14:39 DIIs error 0.219656579317\r\n",
+      "T00 ERR ... 2024-8-30 5:14:39 Delta Etot 0\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-8-30 5:14:39 Iteration 2 of 100"
      ]
     },
     {
@@ -6561,10 +6529,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 DIIs error 0.128764124506\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Delta Etot -0.0359184046258\r\n",
+      "T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.1815970641\r\n",
+      "T00 ERR ... 2024-8-30 5:14:39 DIIs error 0.128764124506\r\n",
+      "T00 ERR ... 2024-8-30 5:14:39 Delta Etot -0.0359184046258\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-30 5:14:39 Iteration 3 of 100"
      ]
     },
     {
@@ -6572,11 +6541,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.1980712894\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 DIIs error 0.079338060238\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Delta Etot -0.0164742252934\r\n",
+      "T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.1980712894\r\n",
+      "T00 ERR ... 2024-8-30 5:14:39 DIIs error 0.079338060238\r\n",
+      "T00 ERR ... 2024-8-30 5:14:39 Delta Etot -0.0164742252934\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-30 5:14:39 Iteration 4 of 100"
      ]
     },
     {
@@ -6584,11 +6553,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.2287320064\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 DIIs error 0.0296189713791\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Delta Etot -0.0306607169967\r\n",
+      "T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.2287320064\r\n",
+      "T00 ERR ... 2024-8-30 5:14:39 DIIs error 0.0296189713791\r\n",
+      "T00 ERR ... 2024-8-30 5:14:39 Delta Etot -0.0306607169967\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-30 5:14:39 Iteration 5 of 100"
      ]
     },
     {
@@ -6596,11 +6565,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.2286241232\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 DIIs error 0.0311990138352\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Delta Etot 0.000107883174323\r\n",
+      "T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.2286241232\r\n",
+      "T00 ERR ... 2024-8-30 5:14:39 DIIs error 0.0311990138352\r\n",
+      "T00 ERR ... 2024-8-30 5:14:39 Delta Etot 0.000107883174259\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-30 5:14:39 Iteration 6 of 100"
      ]
     },
     {
@@ -6608,11 +6577,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.2309754546\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 DIIs error 0.000318952654858\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Delta Etot -0.0023513314012\r\n",
+      "T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.2309754546\r\n",
+      "T00 ERR ... 2024-8-30 5:14:39 DIIs error 0.000318952654859\r\n",
+      "T00 ERR ... 2024-8-30 5:14:39 Delta Etot -0.00235133140112\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-30 5:14:39 Iteration 7 of 100"
      ]
     },
     {
@@ -6620,11 +6589,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.2309757095\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 DIIs error 2.04390221131e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Delta Etot -2.54900704988e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.2309757095\r\n",
+      "T00 ERR ... 2024-8-30 5:14:39 DIIs error 2.04390221292e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:39 Delta Etot -2.54900719199e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-30 5:14:39 Iteration 8 of 100"
      ]
     },
     {
@@ -6632,11 +6601,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.2309757098\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 DIIs error 1.08213101501e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Delta Etot -2.43254305587e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.2309757098\r\n",
+      "T00 ERR ... 2024-8-30 5:14:39 DIIs error 1.08213101844e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:39 Delta Etot -2.43268516442e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-30 5:14:39 Iteration 9 of 100"
      ]
     },
     {
@@ -6644,11 +6613,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.2309757102\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 DIIs error 3.48776075589e-06\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Delta Etot -3.89377419197e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:39 Total Energy -40.2309757102\r\n",
+      "T00 ERR ... 2024-8-30 5:14:39 DIIs error 3.48776080075e-06\r\n",
+      "T00 ERR ... 2024-8-30 5:14:39 Delta Etot -3.89434262615e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-30 5:14:39 Iteration 10 of 100"
      ]
     },
     {
@@ -6656,11 +6625,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.2309757102\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 DIIs error 9.08746716868e-07\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Delta Etot -4.49773551736e-11\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Total Energy -40.2309757102\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 DIIs error 9.08746748996e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Delta Etot -4.48991954727e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-30 5:14:40 Iteration 11 of 100"
      ]
     },
     {
@@ -6668,13 +6637,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Total Energy -40.2309757102\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 DIIs error 1.3639863354e-09\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Delta Etot -3.01980662698e-12\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Total Energy has converged to -3.01980663e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36398634e-09\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Final Single Point Energy -40.2309757102 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Final Local Exc contribution -5.18429667271 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Final Non Local Ex contribution -1.63926630408 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Total Energy -40.2309757102\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 DIIs error 1.36400045817e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Delta Etot -2.97006863548e-12\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Total Energy has converged to -2.97006864e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36400046e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Final Single Point Energy -40.2309757102 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Final Local Exc contribution -5.18429667271 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 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",
@@ -6694,17 +6663,17 @@
       "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 ... 2024-8-28 20:19:28 Electric Dipole is[e*bohr]:\r\n",
-      "\t\t dx=0.0191664306319\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 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 ... 2024-8-28 20:19:28 DFT calculation took 1.817448039 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 DFT calculation took 1.816896857 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 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",
@@ -6719,21 +6688,18 @@
       "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 ... 2024-8-28 20:19:28 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 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 ... 2024-8-28 20:19:28 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Calculated Mmn_beta (3-center-repulsion x orbitals)  "
+      "T00 ERR ... 2024-8-30 5:14:40 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Loaded Auxbasis Set aux-def2-svp"
      ]
     },
     {
@@ -6741,18 +6707,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:28 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Scissor shifting DFT energies by: 0 Hrt"
+      "T00 ERR ... 2024-8-30 5:14:40 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -6760,6 +6718,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 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",
@@ -6779,8 +6741,8 @@
       "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 ... 2024-8-28 20:19:29 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 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",
@@ -6799,23 +6761,23 @@
       "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 ... 2024-8-28 20:19:29 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 GW calculation took 0.132825074 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29    2           50 \t 8.60e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29- Davidson ran for 0.007422633secs.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 GW calculation took 0.129821191 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40    2           50 \t 8.60e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40- Davidson ran for 0.007421683secs.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 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  = +22.7914  = -11.2005\r\n",
       "T00 ERR ...    \r\n",
@@ -6836,24 +6798,31 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226230404708 eV  lamdba = +87.16 nm  = +22.8418  = -8.6155\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.374359431945 eV  lamdba = +86.26 nm  = +22.8657  = -8.4913\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.374359431946 eV  lamdba = +86.26 nm  = +22.8657  = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29- Davidson ran for 0.008099913secs.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40    2           50 \t 9.32e-04 \t 40.00% converged"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40- Davidson ran for 0.009241037secs.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 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  = +21.2209  = +0.9779  = -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",
@@ -6871,19 +6840,19 @@
       "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 = +14.601181237014 eV  lamdba = +84.92 nm  = +22.7825  = +0.3228  = -8.5041\r\n",
+      "T00 ERR ...   S =    5 Omega = +14.601181237015 eV  lamdba = +84.92 nm  = +22.7825  = +0.3228  = -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 = +14.637336086246 eV  lamdba = +84.71 nm  = +22.8479  = +0.2778  = -8.4884\r\n",
+      "T00 ERR ...   S =    6 Omega = +14.637336086247 eV  lamdba = +84.71 nm  = +22.8479  = +0.2778  = -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  = +22.8543  = +0.7066  = -8.5702\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0541 dy = +0.0875 dz = +0.0599 |d|^2 = +0.0142 f = +0.0052\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0541 dy = -0.0875 dz = -0.0599 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.014630558861 eV  lamdba = +82.59 nm  = +22.9065  = +0.6672  = -8.5591\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0184 dy = -0.0440 dz = +0.0307 |d|^2 = +0.0032 f = +0.0012\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0184 dy = +0.0440 dz = -0.0307 |d|^2 = +0.0032 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    9 Omega = +15.999045045050 eV  lamdba = +77.50 nm  = +23.1685  = +2.1889  = -9.3583\r\n",
@@ -6893,18 +6862,11 @@
       "T00 ERR ...   S =   10 Omega = +16.031795871956 eV  lamdba = +77.35 nm  = +23.2251  = +2.2796  = -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 ... 2024-8-28 20:19:29 BSE calculation took 0.018157432 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 BSE calculation took 0.019429584 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Evaluating interaction between polarregion 1 and qmregion 0"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1"
      ]
     },
@@ -6913,9 +6875,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 CG: #iterations: 3, estimated error: 2.04896588887e-05"
+      "T00 ERR ... 2024-8-30 5:14:40 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Starting Solving for classical polarization with 1380 degrees of freedom."
      ]
     },
     {
@@ -6923,11 +6884,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 CG: #iterations: 3, estimated error: 2.04896588928e-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 ... 2024-8-28 20:19:29 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Writing checkpoint to checkpoint_iter_7.hdf5"
+      "T00 ERR ... 2024-8-30 5:14:40 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Writing checkpoint to checkpoint_iter_7.hdf5"
      ]
     },
     {
@@ -6935,28 +6897,28 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.107559464e-05 RMS Dmat=0.000634140949 MaxDmat=0.003653548681\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Region:polarregion 1 is converged deltaE=6.550771841e-06\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 --Total Energy all regions -39.72069171\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 --Inter Region SCF Iteration 8 of 50\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.107559473e-05 RMS Dmat=0.0006341409492 MaxDmat=0.003653548682\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Region:polarregion 1 is converged deltaE=6.550771843e-06\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 --Total Energy all regions -39.72069171\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 --Inter Region SCF Iteration 8 of 50\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 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 ... 2024-8-28 20:19:29 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 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",
@@ -6966,10 +6928,17 @@
       "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 ... 2024-8-28 20:19:29 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 1350 External sites\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Nuclear Repulsion Energy is 13.4434088"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 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",
@@ -7029,12 +6998,19 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-28 20:19:29 Calculating atom density for C"
+      "T00 ERR ... 2024-8-30 5:14:40 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-30 5:14:40 Calculating atom density for C"
      ]
     },
     {
@@ -7042,7 +7018,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:30 Calculating atom density for H"
+      "T00 ERR ... 2024-8-30 5:14:41 Calculating atom density for H"
      ]
     },
     {
@@ -7050,10 +7026,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:30 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-30 5:14:41 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:30 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-30 5:14:41 Iteration 1 of 100"
      ]
     },
     {
@@ -7061,11 +7037,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:30 Total Energy -40.1456674358\r\n",
-      "T00 ERR ... 2024-8-28 20:19:30 DIIs error 0.219656572574\r\n",
-      "T00 ERR ... 2024-8-28 20:19:30 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:41 Total Energy -40.1456674358\r\n",
+      "T00 ERR ... 2024-8-30 5:14:41 DIIs error 0.219656572574\r\n",
+      "T00 ERR ... 2024-8-30 5:14:41 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:30 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-30 5:14:41 Iteration 2 of 100"
      ]
     },
     {
@@ -7073,11 +7049,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:30 Total Energy -40.1815858382\r\n",
-      "T00 ERR ... 2024-8-28 20:19:30 DIIs error 0.128764125572\r\n",
-      "T00 ERR ... 2024-8-28 20:19:30 Delta Etot -0.0359184023832\r\n",
+      "T00 ERR ... 2024-8-30 5:14:41 Total Energy -40.1815858382\r\n",
+      "T00 ERR ... 2024-8-30 5:14:41 DIIs error 0.128764125572\r\n",
+      "T00 ERR ... 2024-8-30 5:14:41 Delta Etot -0.0359184023832\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:30 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-30 5:14:41 Iteration 3 of 100"
      ]
     },
     {
@@ -7085,11 +7061,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:30 Total Energy -40.1980600637\r\n",
-      "T00 ERR ... 2024-8-28 20:19:30 DIIs error 0.0793380619141\r\n",
-      "T00 ERR ... 2024-8-28 20:19:30 Delta Etot -0.0164742254361\r\n",
+      "T00 ERR ... 2024-8-30 5:14:41 Total Energy -40.1980600637\r\n",
+      "T00 ERR ... 2024-8-30 5:14:41 DIIs error 0.0793380619141\r\n",
+      "T00 ERR ... 2024-8-30 5:14:41 Delta Etot -0.0164742254361\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:30 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-30 5:14:41 Iteration 4 of 100"
      ]
     },
     {
@@ -7097,11 +7073,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:30 Total Energy -40.2287207798\r\n",
-      "T00 ERR ... 2024-8-28 20:19:30 DIIs error 0.0296187555716\r\n",
-      "T00 ERR ... 2024-8-28 20:19:30 Delta Etot -0.0306607161757\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Total Energy -40.2287207798\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 DIIs error 0.0296187555716\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Delta Etot -0.0306607161757\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:30 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-30 5:14:42 Iteration 5 of 100"
      ]
     },
     {
@@ -7109,11 +7085,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:30 Total Energy -40.2286128974\r\n",
-      "T00 ERR ... 2024-8-28 20:19:30 DIIs error 0.0311988005347\r\n",
-      "T00 ERR ... 2024-8-28 20:19:30 Delta Etot 0.000107882427173\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Total Energy -40.2286128974\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 DIIs error 0.0311988005347\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Delta Etot 0.000107882427137\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:30 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-30 5:14:42 Iteration 6 of 100"
      ]
     },
     {
@@ -7121,11 +7097,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:30 Total Energy -40.2309642283\r\n",
-      "T00 ERR ... 2024-8-28 20:19:30 DIIs error 0.000318949139958\r\n",
-      "T00 ERR ... 2024-8-28 20:19:30 Delta Etot -0.00235133091567\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Total Energy -40.2309642283\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 DIIs error 0.000318949139986\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Delta Etot -0.00235133091566\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:30 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-30 5:14:42 Iteration 7 of 100"
      ]
     },
     {
@@ -7133,11 +7109,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:30 Total Energy -40.2309644832\r\n",
-      "T00 ERR ... 2024-8-28 20:19:30 DIIs error 2.04339949123e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:30 Delta Etot -2.54897599916e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Total Energy -40.2309644832\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 DIIs error 2.04339949463e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Delta Etot -2.54897557284e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:30 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-30 5:14:42 Iteration 8 of 100"
      ]
     },
     {
@@ -7145,11 +7121,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Total Energy -40.2309644835\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 DIIs error 1.08208146436e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Delta Etot -2.43041142767e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Total Energy -40.2309644835\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 DIIs error 1.08208146858e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Delta Etot -2.42977193921e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-30 5:14:42 Iteration 9 of 100"
      ]
     },
     {
@@ -7157,11 +7133,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Total Energy -40.2309644838\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 DIIs error 3.49441973854e-06\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Delta Etot -3.89036358683e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Total Energy -40.2309644838\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 DIIs error 3.49441979608e-06\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Delta Etot -3.8910030753e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-30 5:14:42 Iteration 10 of 100"
      ]
     },
     {
@@ -7169,11 +7145,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Total Energy -40.2309644839\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 DIIs error 9.09133209324e-07\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Delta Etot -4.52615722679e-11\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Total Energy -40.2309644839\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 DIIs error 9.0913323861e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Delta Etot -4.52686776953e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-30 5:14:42 Iteration 11 of 100"
      ]
     },
     {
@@ -7181,13 +7157,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Total Energy -40.2309644839\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 DIIs error 1.36335637916e-09\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Delta Etot -2.95585778076e-12\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36335638e-09\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Final Single Point Energy -40.2309644839 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Final Local Exc contribution -5.18429664439 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Final Non Local Ex contribution -1.63926629433 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Total Energy -40.2309644839\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 DIIs error 1.36337979719e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Delta Etot -2.95585778076e-12\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3633798e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Final Single Point Energy -40.2309644839 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Final Local Exc contribution -5.18429664439 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 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",
@@ -7207,17 +7183,17 @@
       "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 ... 2024-8-28 20:19:31 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 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 ... 2024-8-28 20:19:31 DFT calculation took 1.812387909 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 DFT calculation took 1.816628706 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 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",
@@ -7232,21 +7208,21 @@
       "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 ... 2024-8-28 20:19:31 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 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 ... 2024-8-28 20:19:31 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Calculated Mmn_beta (3-center-repulsion x orbitals)  "
+      "T00 ERR ... 2024-8-30 5:14:42 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Calculated Mmn_beta (3-center-repulsion x orbitals)  "
      ]
     },
     {
@@ -7254,7 +7230,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-8-30 5:14:42 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -7262,10 +7238,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Scissor shifting DFT energies by: 0 Hrt"
+      "T00 ERR ... 2024-8-30 5:14:42 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Scissor shifting DFT energies by: 0 Hrt"
      ]
     },
     {
@@ -7292,8 +7268,8 @@
       "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 ... 2024-8-28 20:19:31 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 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",
@@ -7312,29 +7288,29 @@
       "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 ... 2024-8-28 20:19:31 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 GW calculation took 0.133746578 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31- Davidson ran for 0.007429074secs.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 GW calculation took 0.137466526 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42- Davidson ran for 0.007355859secs.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 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  = +22.7905  = -11.2000\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +11.768399831501 eV  lamdba = +105.37 nm  = +22.9506  = -11.1822\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    3 Omega = +11.826923914523 eV  lamdba = +104.85 nm  = +22.4823  = -10.6554\r\n",
+      "T00 ERR ...   T =    3 Omega = +11.826923914522 eV  lamdba = +104.85 nm  = +22.4823  = -10.6554\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    4 Omega = +11.875230259540 eV  lamdba = +104.42 nm  = +22.4505  = -10.5753\r\n",
       "T00 ERR ...    \r\n",
@@ -7342,7 +7318,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    6 Omega = +13.750474335853 eV  lamdba = +90.18 nm  = +22.2954  = -8.5449\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    7 Omega = +13.943140574726 eV  lamdba = +88.93 nm  = +22.3951  = -8.4520\r\n",
+      "T00 ERR ...   T =    7 Omega = +13.943140574725 eV  lamdba = +88.93 nm  = +22.3951  = -8.4520\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    8 Omega = +14.129689426818 eV  lamdba = +87.76 nm  = +22.7314  = -8.6017\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
@@ -7352,32 +7328,39 @@
       "T00 ERR ...   T =   10 Omega = +14.374586671074 eV  lamdba = +86.26 nm  = +22.8659  = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31- Davidson ran for 0.008044519secs.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42- Davidson ran for 0.008137083secs.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Solved BSE for singlets "
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838611776691 eV  lamdba = +89.60 nm  = +21.2209  = +0.9777  = -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  = +21.2940  = +1.0288  = -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 ...   S =    2 Omega = +13.899998164264 eV  lamdba = +89.21 nm  = +21.2940  = +1.0288  = -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",
       "T00 ERR ...   S =    3 Omega = +13.966194038942 eV  lamdba = +88.79 nm  = +21.3573  = +1.1858  = -8.5769\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3187 dz = -0.6421 |d|^2 = +0.9012 f = +0.3084\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.6224 dy = -0.3187 dz = +0.6421 |d|^2 = +0.9012 f = +0.3084\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    4 Omega = +14.551205121971 eV  lamdba = +85.22 nm  = +22.7164  = +0.3386  = -8.5038\r\n",
@@ -7385,17 +7368,17 @@
       "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  = +22.7823  = +0.3231  = -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  = +22.8480  = +0.2778  = -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 ...            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  = +22.8543  = +0.7066  = -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 = +15.014741423126 eV  lamdba = +82.59 nm  = +22.9067  = +0.6671  = -8.5591\r\n",
+      "T00 ERR ...   S =    8 Omega = +15.014741423125 eV  lamdba = +82.59 nm  = +22.9067  = +0.6671  = -8.5591\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0181 dy = -0.0439 dz = +0.0305 |d|^2 = +0.0032 f = +0.0012\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 70.5%\r\n",
       "T00 ERR ... \r\n",
@@ -7406,11 +7389,12 @@
       "T00 ERR ...   S =   10 Omega = +16.031813694298 eV  lamdba = +77.35 nm  = +23.2251  = +2.2797  = -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 ... 2024-8-28 20:19:31 BSE calculation took 0.018037395 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 BSE calculation took 0.018044599 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Evaluating interaction between polarregion 1 and qmregion 0"
+      "T00 ERR ... 2024-8-30 5:14:42 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:14:42 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... Next State is: s1"
      ]
     },
     {
@@ -7418,7 +7402,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... Next State is: s1"
+      "T00 ERR ... 2024-8-30 5:14:43 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:43 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:43 CG: #iterations: 2, estimated error: 2.73665623618e-05"
      ]
     },
     {
@@ -7426,14 +7412,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 CG: #iterations: 2, estimated error: 2.73665623726e-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 ... 2024-8-28 20:19:31 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Writing checkpoint to checkpoint_iter_8.hdf5"
+      "T00 ERR ... 2024-8-30 5:14:43 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:43 Writing checkpoint to checkpoint_iter_8.hdf5"
      ]
     },
     {
@@ -7441,28 +7424,28 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.41849801e-06 RMS Dmat=0.0003010438461 MaxDmat=0.001733243491\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Region:polarregion 1 is converged deltaE=3.11254254e-06\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 --Total Energy all regions -39.72068217\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 --Inter Region SCF Iteration 9 of 50\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.418497954e-06 RMS Dmat=0.0003010438459 MaxDmat=0.00173324349\r\n",
+      "T00 ERR ... 2024-8-30 5:14:43 Region:polarregion 1 is converged deltaE=3.112542537e-06\r\n",
+      "T00 ERR ... 2024-8-30 5:14:43 --Total Energy all regions -39.72068217\r\n",
+      "T00 ERR ... 2024-8-30 5:14:43 --Inter Region SCF Iteration 9 of 50\r\n",
+      "T00 ERR ... 2024-8-30 5:14:43 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:43 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:14:43 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-30 5:14:43 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-30 5:14:43 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 ... 2024-8-28 20:19:31 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-30 5:14:43 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-8-30 5:14:43 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-8-30 5:14:43 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:43 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-8-30 5:14:43 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:14:43 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",
@@ -7472,10 +7455,10 @@
       "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 ... 2024-8-28 20:19:31 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-8-28 20:19:31 1350 External sites\r\n",
+      "T00 ERR ... 2024-8-30 5:14:43 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-30 5:14:43 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:43 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-8-30 5:14:43 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",
@@ -7535,19 +7518,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:32 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:19:32 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-8-28 20:19:32 Using hybrid functional with alpha=0.25"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:32 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-8-28 20:19:32 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-28 20:19:32 Calculating atom density for C"
+      "T00 ERR ... 2024-8-30 5:14:43 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:14:43 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-8-30 5:14:43 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-8-30 5:14:43 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-8-30 5:14:43 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-30 5:14:43 Calculating atom density for C"
      ]
     },
     {
@@ -7555,7 +7531,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:32 Calculating atom density for H"
+      "T00 ERR ... 2024-8-30 5:14:44 Calculating atom density for H"
      ]
     },
     {
@@ -7563,10 +7539,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:32 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:32 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-30 5:14:44 Iteration 1 of 100"
      ]
     },
     {
@@ -7574,11 +7550,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:32 Total Energy -40.145662034\r\n",
-      "T00 ERR ... 2024-8-28 20:19:32 DIIs error 0.219656569436\r\n",
-      "T00 ERR ... 2024-8-28 20:19:32 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.145662034\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 DIIs error 0.219656569436\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:32 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-30 5:14:44 Iteration 2 of 100"
      ]
     },
     {
@@ -7586,11 +7562,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.1815804354\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 DIIs error 0.128764126108\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Delta Etot -0.035918401391\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.1815804354\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 DIIs error 0.128764126108\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 Delta Etot -0.035918401391\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-30 5:14:44 Iteration 3 of 100"
      ]
     },
     {
@@ -7598,11 +7574,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.1980546609\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 DIIs error 0.0793380627148\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Delta Etot -0.0164742255418\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.1980546609\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 DIIs error 0.0793380627148\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 Delta Etot -0.0164742255418\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-30 5:14:44 Iteration 4 of 100"
      ]
     },
     {
@@ -7610,11 +7586,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.2287153768\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 DIIs error 0.0296186506909\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Delta Etot -0.0306607158465\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.2287153768\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 DIIs error 0.0296186506909\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 Delta Etot -0.0306607158465\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-30 5:14:44 Iteration 5 of 100"
      ]
     },
     {
@@ -7622,11 +7598,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.2286074947\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 DIIs error 0.0311986969051\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Delta Etot 0.000107882067411\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.2286074947\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 DIIs error 0.0311986969051\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 Delta Etot 0.000107882067383\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-30 5:14:44 Iteration 6 of 100"
      ]
     },
     {
@@ -7634,11 +7610,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.2309588254\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 DIIs error 0.000318947444485\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Delta Etot -0.00235133068766\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.2309588254\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 DIIs error 0.000318947444505\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 Delta Etot -0.00235133068769\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-30 5:14:44 Iteration 7 of 100"
      ]
     },
     {
@@ -7646,11 +7622,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.2309590803\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 DIIs error 2.04315894567e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Delta Etot -2.54895979879e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.2309590803\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 DIIs error 2.04315894752e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 Delta Etot -2.54895923035e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-30 5:14:44 Iteration 8 of 100"
      ]
     },
     {
@@ -7658,11 +7634,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.2309590805\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 DIIs error 1.08205769786e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Delta Etot -2.43034037339e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.2309590805\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 DIIs error 1.08205769936e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 Delta Etot -2.43034037339e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-30 5:14:44 Iteration 9 of 100"
      ]
     },
     {
@@ -7670,11 +7646,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.2309590809\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 DIIs error 3.49759924281e-06\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Delta Etot -3.88901355564e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.2309590809\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 DIIs error 3.49759925457e-06\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 Delta Etot -3.88943988128e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-30 5:14:44 Iteration 10 of 100"
      ]
     },
     {
@@ -7682,11 +7658,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.2309590809\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 DIIs error 9.09315443609e-07\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Delta Etot -4.52047288491e-11\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.2309590809\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 DIIs error 9.0931543831e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 Delta Etot -4.52189397038e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-30 5:14:44 Iteration 11 of 100"
      ]
     },
     {
@@ -7694,13 +7670,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Total Energy -40.230959081\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 DIIs error 1.36306996672e-09\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Delta Etot -3.06243919113e-12\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Total Energy has converged to -3.06243919e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36306997e-09\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Final Single Point Energy -40.230959081 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Final Local Exc contribution -5.18429663115 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Final Non Local Ex contribution -1.63926628975 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 Total Energy -40.230959081\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 DIIs error 1.36307398008e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 Delta Etot -3.00559577227e-12\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 Total Energy has converged to -3.00559577e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36307398e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 Final Single Point Energy -40.230959081 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 Final Local Exc contribution -5.18429663115 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 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",
@@ -7720,17 +7696,17 @@
       "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 ... 2024-8-28 20:19:33 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 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",
+      "\t\t dz=-0.0142953891774\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 DFT calculation took 1.811685385 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:44 DFT calculation took 1.807923729 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 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",
@@ -7745,15 +7721,22 @@
       "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 ... 2024-8-28 20:19:33 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 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 ... 2024-8-28 20:19:33 DFT data was created by xtp"
+      "T00 ERR ... 2024-8-30 5:14:45 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -7761,13 +7744,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-8-30 5:14:45 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Scissor shifting DFT energies by: 0 Hrt"
      ]
     },
     {
@@ -7775,10 +7755,6 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 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",
@@ -7798,8 +7774,8 @@
       "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 ... 2024-8-28 20:19:33 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 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",
@@ -7818,38 +7794,31 @@
       "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 ... 2024-8-28 20:19:33 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 GW calculation took 0.131207223 seconds."
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33- Davidson ran for 0.009731124secs.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 GW calculation took 0.133708603 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45- Davidson ran for 0.00735499secs.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 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  = +22.7900  = -11.1996\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.590450210928 eV  lamdba = +106.98 nm  = +22.7900  = -11.1996\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    2 Omega = +11.768436915408 eV  lamdba = +105.37 nm  = +22.9507  = -11.1823\r\n",
+      "T00 ERR ...   T =    2 Omega = +11.768436915407 eV  lamdba = +105.37 nm  = +22.9507  = -11.1823\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    3 Omega = +11.827074595569 eV  lamdba = +104.84 nm  = +22.4832  = -10.6561\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    4 Omega = +11.875195227655 eV  lamdba = +104.42 nm  = +22.4500  = -10.5748\r\n",
+      "T00 ERR ...   T =    4 Omega = +11.875195227654 eV  lamdba = +104.42 nm  = +22.4500  = -10.5748\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    5 Omega = +13.656657594868 eV  lamdba = +90.80 nm  = +22.2470  = -8.5903\r\n",
       "T00 ERR ...    \r\n",
@@ -7857,7 +7826,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.943259371057 eV  lamdba = +88.93 nm  = +22.3952  = -8.4520\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129640172461 eV  lamdba = +87.76 nm  = +22.7313  = -8.6017\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129640172460 eV  lamdba = +87.76 nm  = +22.7313  = -8.6017\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226372414743 eV  lamdba = +87.16 nm  = +22.8418  = -8.6154\r\n",
@@ -7865,21 +7834,21 @@
       "T00 ERR ...   T =   10 Omega = +14.374676546668 eV  lamdba = +86.26 nm  = +22.8660  = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33- Davidson ran for 0.00810365secs.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45- Davidson ran for 0.008248684secs.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 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  = +21.2209  = +0.9776  = -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",
@@ -7889,7 +7858,7 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1896 dy = +0.6257 dz = +0.4731 |d|^2 = +0.6513 f = +0.2218\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    3 Omega = +13.966211980022 eV  lamdba = +88.79 nm  = +21.3573  = +1.1860  = -8.5770\r\n",
+      "T00 ERR ...   S =    3 Omega = +13.966211980021 eV  lamdba = +88.79 nm  = +21.3573  = +1.1860  = -8.5770\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.6224 dy = +0.3190 dz = -0.6421 |d|^2 = +0.9014 f = +0.3084\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.5%\r\n",
       "T00 ERR ... \r\n",
@@ -7906,10 +7875,10 @@
       "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  = +22.8543  = +0.7066  = -8.5701\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0540 dy = +0.0878 dz = +0.0594 |d|^2 = +0.0142 f = +0.0052\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0540 dy = -0.0878 dz = -0.0594 |d|^2 = +0.0142 f = +0.0052\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    8 Omega = +15.014770780725 eV  lamdba = +82.59 nm  = +22.9068  = +0.6670  = -8.5591\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0179 dy = +0.0439 dz = -0.0304 |d|^2 = +0.0032 f = +0.0012\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0179 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 = +15.998982402875 eV  lamdba = +77.50 nm  = +23.1683  = +2.1886  = -9.3578\r\n",
@@ -7919,11 +7888,11 @@
       "T00 ERR ...   S =   10 Omega = +16.031811994955 eV  lamdba = +77.35 nm  = +23.2251  = +2.2797  = -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 ... 2024-8-28 20:19:33 BSE calculation took 0.020692809 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 BSE calculation took 0.018177023 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:33 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1"
      ]
     },
@@ -7932,7 +7901,14 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:34 Evaluating interaction between polarregion 1 and staticregion 2"
+      "T00 ERR ... 2024-8-30 5:14:45 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 CG: #iterations: 1, estimated error: 4.81073266933e-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 ... 2024-8-30 5:14:45 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Writing checkpoint to checkpoint_iter_9.hdf5"
      ]
     },
     {
@@ -7940,13 +7916,14 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:34 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:34 CG: #iterations: 1, estimated error: 4.8107326693e-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 ... 2024-8-28 20:19:34 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-8-28 20:19:34 Writing checkpoint to checkpoint_iter_9.hdf5"
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=3.12469426e-06 RMS Dmat=0.0001436156628 MaxDmat=0.0008267815803\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Region:polarregion 1 is converged deltaE=1.453495102e-06\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 --Total Energy all regions -39.7206776\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 --Inter Region SCF Iteration 10 of 50\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ... Running DFT calculation"
      ]
     },
     {
@@ -7954,28 +7931,20 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=3.124694267e-06 RMS Dmat=0.0001436156627 MaxDmat=0.0008267815801\r\n",
-      "T00 ERR ... 2024-8-28 20:19:34 Region:polarregion 1 is converged deltaE=1.453495101e-06\r\n",
-      "T00 ERR ... 2024-8-28 20:19:34 --Total Energy all regions -39.7206776\r\n",
-      "T00 ERR ... 2024-8-28 20:19:34 --Inter Region SCF Iteration 10 of 50\r\n",
-      "T00 ERR ... 2024-8-28 20:19:34 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-28 20:19:34 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:34 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
-      "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-28 20:19:34 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-28 20:19:34 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 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 ... 2024-8-28 20:19:34 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-8-28 20:19:34 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-8-28 20:19:34 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-8-28 20:19:34 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-8-28 20:19:34 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:19:34 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 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",
@@ -7985,17 +7954,10 @@
       "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 ... 2024-8-28 20:19:34 Setup invariant parts of Electron Repulsion integrals "
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:34 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:34 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-8-28 20:19:34 1350 External sites\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 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",
@@ -8055,10 +8017,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:34 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:19:34 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-8-28 20:19:34 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-8-28 20:19:34 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-8-30 5:14:45 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Using hybrid functional with alpha=0.25"
      ]
     },
     {
@@ -8066,8 +8027,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:34 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-28 20:19:34 Calculating atom density for C"
+      "T00 ERR ... 2024-8-30 5:14:45 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-30 5:14:45 Calculating atom density for C"
      ]
     },
     {
@@ -8075,7 +8037,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 Calculating atom density for H"
+      "T00 ERR ... 2024-8-30 5:14:46 Calculating atom density for H"
      ]
     },
     {
@@ -8083,10 +8045,19 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-30 5:14:46 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-30 5:14:46 Iteration 1 of 100"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-30 5:14:46 Total Energy -40.1456604338\r\n",
+      "T00 ERR ... 2024-8-30 5:14:46 DIIs error 0.219656568785"
      ]
     },
     {
@@ -8094,11 +8065,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.1456604338\r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 DIIs error 0.219656568785\r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:46 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-30 5:14:46 Iteration 2 of 100"
      ]
     },
     {
@@ -8106,11 +8075,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.1815788354\r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 DIIs error 0.128764126716\r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 Delta Etot -0.035918401647\r\n",
+      "T00 ERR ... 2024-8-30 5:14:46 Total Energy -40.1815788354\r\n",
+      "T00 ERR ... 2024-8-30 5:14:46 DIIs error 0.128764126716\r\n",
+      "T00 ERR ... 2024-8-30 5:14:46 Delta Etot -0.035918401647\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-30 5:14:46 Iteration 3 of 100"
      ]
     },
     {
@@ -8118,11 +8087,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.1980530614\r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 DIIs error 0.0793380631784\r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 Delta Etot -0.016474225941\r\n",
+      "T00 ERR ... 2024-8-30 5:14:46 Total Energy -40.1980530614\r\n",
+      "T00 ERR ... 2024-8-30 5:14:46 DIIs error 0.0793380631784\r\n",
+      "T00 ERR ... 2024-8-30 5:14:46 Delta Etot -0.016474225941\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-30 5:14:46 Iteration 4 of 100"
      ]
     },
     {
@@ -8130,11 +8099,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.2287137776\r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 DIIs error 0.0296185989468\r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 Delta Etot -0.0306607162725\r\n",
+      "T00 ERR ... 2024-8-30 5:14:46 Total Energy -40.2287137776\r\n",
+      "T00 ERR ... 2024-8-30 5:14:46 DIIs error 0.0296185989468\r\n",
+      "T00 ERR ... 2024-8-30 5:14:46 Delta Etot -0.0306607162725\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-30 5:14:46 Iteration 5 of 100"
      ]
     },
     {
@@ -8142,11 +8111,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.2286058958\r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 DIIs error 0.0311986456688\r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 Delta Etot 0.000107881870235\r\n",
+      "T00 ERR ... 2024-8-30 5:14:46 Total Energy -40.2286058958\r\n",
+      "T00 ERR ... 2024-8-30 5:14:46 DIIs error 0.0311986456688\r\n",
+      "T00 ERR ... 2024-8-30 5:14:46 Delta Etot 0.000107881870235\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-30 5:14:46 Iteration 6 of 100"
      ]
     },
     {
@@ -8154,11 +8123,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.2309572264\r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 DIIs error 0.000318946537675\r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 Delta Etot -0.00235133061732\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Total Energy -40.2309572264\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 DIIs error 0.000318946537685\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Delta Etot -0.00235133061727\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-30 5:14:47 Iteration 7 of 100"
      ]
     },
     {
@@ -8166,11 +8135,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.2309574813\r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 DIIs error 2.0430456688e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 Delta Etot -2.54895070384e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Total Energy -40.2309574813\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 DIIs error 2.0430456676e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Delta Etot -2.54895098806e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-30 5:14:47 Iteration 8 of 100"
      ]
     },
     {
@@ -8178,11 +8147,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.2309574815\r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 DIIs error 1.08204648172e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 Delta Etot -2.42934561356e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Total Energy -40.2309574815\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 DIIs error 1.08204648021e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Delta Etot -2.42948772211e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-30 5:14:47 Iteration 9 of 100"
      ]
     },
     {
@@ -8190,11 +8159,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 Total Energy -40.2309574819\r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 DIIs error 3.49909566437e-06\r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 Delta Etot -3.88958198982e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Total Energy -40.2309574819\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 DIIs error 3.49909564001e-06\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Delta Etot -3.88951093555e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:35 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-30 5:14:47 Iteration 10 of 100"
      ]
     },
     {
@@ -8202,11 +8171,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Total Energy -40.230957482\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 DIIs error 9.09400770806e-07\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Delta Etot -4.52544668406e-11\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Total Energy -40.230957482\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 DIIs error 9.09400760136e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Delta Etot -4.52757831226e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-30 5:14:47 Iteration 11 of 100"
      ]
     },
     {
@@ -8214,13 +8183,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Total Energy -40.230957482\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 DIIs error 1.36294720476e-09\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Delta Etot -3.06954461848e-12\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Total Energy has converged to -3.06954462e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3629472e-09\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Final Single Point Energy -40.230957482 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Final Local Exc contribution -5.18429662622 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Final Non Local Ex contribution -1.63926628795 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Total Energy -40.230957482\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 DIIs error 1.3629354415e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Delta Etot -3.02691205434e-12\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Total Energy has converged to -3.02691205e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36293544e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Final Single Point Energy -40.230957482 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Final Local Exc contribution -5.18429662622 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 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",
@@ -8240,17 +8209,17 @@
       "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 ... 2024-8-28 20:19:36 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 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 ... 2024-8-28 20:19:36 DFT calculation took 1.81086439 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 DFT calculation took 1.810227506 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 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",
@@ -8265,29 +8234,18 @@
       "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 ... 2024-8-28 20:19:36 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 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 ... 2024-8-28 20:19:36 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Calculated Mmn_beta (3-center-repulsion x orbitals)  "
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-8-30 5:14:47 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Loaded Auxbasis Set aux-def2-svp"
      ]
     },
     {
@@ -8295,10 +8253,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Scissor shifting DFT energies by: 0 Hrt"
+      "T00 ERR ... 2024-8-30 5:14:47 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -8306,6 +8264,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 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",
@@ -8325,8 +8287,8 @@
       "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 ... 2024-8-28 20:19:36 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 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",
@@ -8345,31 +8307,38 @@
       "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 ... 2024-8-28 20:19:36 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 GW calculation took 0.132946887 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36- Davidson ran for 0.008009052secs.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 GW calculation took 0.133259733 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47    1           35 \t 1.41e-02 \t  0.00% converged"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47- Davidson ran for 0.008464613secs.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 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  = +22.7898  = -11.1995\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    2 Omega = +11.768459600269 eV  lamdba = +105.37 nm  = +22.9507  = -11.1823\r\n",
+      "T00 ERR ...   T =    2 Omega = +11.768459600268 eV  lamdba = +105.37 nm  = +22.9507  = -11.1823\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    3 Omega = +11.827147917115 eV  lamdba = +104.84 nm  = +22.4836  = -10.6565\r\n",
+      "T00 ERR ...   T =    3 Omega = +11.827147917114 eV  lamdba = +104.84 nm  = +22.4836  = -10.6565\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    4 Omega = +11.875176908407 eV  lamdba = +104.42 nm  = +22.4497  = -10.5745\r\n",
+      "T00 ERR ...   T =    4 Omega = +11.875176908406 eV  lamdba = +104.42 nm  = +22.4497  = -10.5745\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    5 Omega = +13.656602547567 eV  lamdba = +90.80 nm  = +22.2469  = -8.5903\r\n",
       "T00 ERR ...    \r\n",
@@ -8377,7 +8346,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.943325046028 eV  lamdba = +88.93 nm  = +22.3953  = -8.4519\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129617129981 eV  lamdba = +87.76 nm  = +22.7313  = -8.6017\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129617129980 eV  lamdba = +87.76 nm  = +22.7313  = -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  = +22.8418  = -8.6154\r\n",
@@ -8385,21 +8354,21 @@
       "T00 ERR ...   T =   10 Omega = +14.374727953325 eV  lamdba = +86.26 nm  = +22.8660  = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36- Davidson ran for 0.009212411secs.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47- Davidson ran for 0.008434376secs.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 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  = +21.2209  = +0.9775  = -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",
@@ -8426,24 +8395,25 @@
       "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  = +22.8544  = +0.7066  = -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 = +15.014795400449 eV  lamdba = +82.59 nm  = +22.9068  = +0.6670  = -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 ...   S =    8 Omega = +15.014795400448 eV  lamdba = +82.59 nm  = +22.9068  = +0.6670  = -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 ...            HOMO-2   -> LUMO+3    : 70.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    9 Omega = +15.998976143327 eV  lamdba = +77.50 nm  = +23.1683  = +2.1885  = -9.3578\r\n",
+      "T00 ERR ...   S =    9 Omega = +15.998976143326 eV  lamdba = +77.50 nm  = +23.1683  = +2.1885  = -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  = +23.2251  = +2.2797  = -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 ... 2024-8-28 20:19:36 BSE calculation took 0.019771118 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 BSE calculation took 0.019560354 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Evaluating interaction between polarregion 1 and qmregion 0"
+      "T00 ERR ... 2024-8-30 5:14:47 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... Next State is: s1"
      ]
     },
     {
@@ -8451,7 +8421,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... Next State is: s1"
+      "T00 ERR ... 2024-8-30 5:14:47 Evaluating interaction between polarregion 1 and staticregion 2"
      ]
     },
     {
@@ -8459,14 +8429,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 CG: #iterations: 1, estimated error: 2.35101934206e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 CG: #iterations: 1, estimated error: 2.35101934076e-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 ... 2024-8-28 20:19:36 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Writing checkpoint to checkpoint_iter_10.hdf5"
+      "T00 ERR ... 2024-8-30 5:14:47 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:47 Writing checkpoint to checkpoint_iter_10.hdf5"
      ]
     },
     {
@@ -8474,28 +8443,35 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.355845261e-07 RMS Dmat=6.754438204e-05 MaxDmat=0.000388275172\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Region:polarregion 1 is converged deltaE=7.103651366e-07\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 --Total Energy all regions -39.72067635\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 --Inter Region SCF Iteration 11 of 50\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=5.355845545e-07 RMS Dmat=6.754438195e-05 MaxDmat=0.0003882751714\r\n",
+      "T00 ERR ... 2024-8-30 5:14:48 Region:polarregion 1 is converged deltaE=7.10365135e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:48 --Total Energy all regions -39.72067635\r\n",
+      "T00 ERR ... 2024-8-30 5:14:48 --Inter Region SCF Iteration 11 of 50\r\n",
+      "T00 ERR ... 2024-8-30 5:14:48 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:48 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:14:48 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-30 5:14:48 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-30 5:14:48 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 ... 2024-8-28 20:19:36 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-30 5:14:48 Loaded DFT Basis Set 3-21G with 17 functions"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-30 5:14:48 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-8-30 5:14:48 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:48 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-8-30 5:14:48 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:14:48 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",
@@ -8505,10 +8481,10 @@
       "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 ... 2024-8-28 20:19:36 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 1350 External sites\r\n",
+      "T00 ERR ... 2024-8-30 5:14:48 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-30 5:14:48 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:48 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-8-30 5:14:48 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",
@@ -8568,12 +8544,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-28 20:19:36 Calculating atom density for C"
+      "T00 ERR ... 2024-8-30 5:14:48 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:14:48 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-8-30 5:14:48 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-8-30 5:14:48 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -8581,7 +8555,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:37 Calculating atom density for H"
+      "T00 ERR ... 2024-8-30 5:14:48 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-30 5:14:48 Calculating atom density for C"
      ]
     },
     {
@@ -8589,10 +8564,18 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:37 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-30 5:14:48 Calculating atom density for H"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-30 5:14:48 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:37 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-30 5:14:48 Iteration 1 of 100"
      ]
     },
     {
@@ -8600,11 +8583,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:37 Total Energy -40.1456588366\r\n",
-      "T00 ERR ... 2024-8-28 20:19:37 DIIs error 0.219656567759\r\n",
-      "T00 ERR ... 2024-8-28 20:19:37 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.1456588366\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 DIIs error 0.219656567759\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:37 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-30 5:14:49 Iteration 2 of 100"
      ]
     },
     {
@@ -8612,11 +8595,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:37 Total Energy -40.1815772378\r\n",
-      "T00 ERR ... 2024-8-28 20:19:37 DIIs error 0.1287641267\r\n",
-      "T00 ERR ... 2024-8-28 20:19:37 Delta Etot -0.0359184011559\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.1815772378\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 DIIs error 0.1287641267\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Delta Etot -0.0359184011559\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:37 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-30 5:14:49 Iteration 3 of 100"
      ]
     },
     {
@@ -8624,11 +8607,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:37 Total Energy -40.1980514636\r\n",
-      "T00 ERR ... 2024-8-28 20:19:37 DIIs error 0.0793380633235\r\n",
-      "T00 ERR ... 2024-8-28 20:19:37 Delta Etot -0.0164742258369\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.1980514636\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 DIIs error 0.0793380633235\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Delta Etot -0.0164742258369\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:37 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-30 5:14:49 Iteration 4 of 100"
      ]
     },
     {
@@ -8636,11 +8619,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:37 Total Energy -40.2287121796\r\n",
-      "T00 ERR ... 2024-8-28 20:19:37 DIIs error 0.0296185737691\r\n",
-      "T00 ERR ... 2024-8-28 20:19:37 Delta Etot -0.0306607159856\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.2287121796\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 DIIs error 0.0296185737691\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Delta Etot -0.0306607159857\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:37 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-30 5:14:49 Iteration 5 of 100"
      ]
     },
     {
@@ -8648,11 +8631,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Total Energy -40.2286042978\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 DIIs error 0.0311986208618\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Delta Etot 0.000107881798883\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.2286042978\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 DIIs error 0.0311986208618\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Delta Etot 0.000107881798947\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-30 5:14:49 Iteration 6 of 100"
      ]
     },
     {
@@ -8660,11 +8643,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Total Energy -40.2309556284\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 DIIs error 0.000318946182095\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Delta Etot -0.00235133055178\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.2309556284\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 DIIs error 0.000318946182\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Delta Etot -0.00235133055181\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-30 5:14:49 Iteration 7 of 100"
      ]
     },
     {
@@ -8672,11 +8655,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Total Energy -40.2309558833\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 DIIs error 2.04299058506e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Delta Etot -2.54894828799e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.2309558832\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 DIIs error 2.04299058606e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Delta Etot -2.54894736429e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-30 5:14:49 Iteration 8 of 100"
      ]
     },
     {
@@ -8684,11 +8667,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Total Energy -40.2309558835\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 DIIs error 1.08204104393e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Delta Etot -2.42856401655e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.2309558835\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 DIIs error 1.08204104466e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Delta Etot -2.42948772211e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-30 5:14:49 Iteration 9 of 100"
      ]
     },
     {
@@ -8696,11 +8679,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Total Energy -40.2309558839\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 DIIs error 3.4998229915e-06\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Delta Etot -3.88851617572e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.2309558839\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 DIIs error 3.49982297825e-06\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Delta Etot -3.88887144709e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-30 5:14:49 Iteration 10 of 100"
      ]
     },
     {
@@ -8708,11 +8691,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Total Energy -40.2309558839\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 DIIs error 9.09442030066e-07\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Delta Etot -4.53894699604e-11\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.2309558839\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 DIIs error 9.0944203539e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Delta Etot -4.53468373962e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-30 5:14:49 Iteration 11 of 100"
      ]
     },
     {
@@ -8720,13 +8703,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Total Energy -40.2309558839\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 DIIs error 1.3628260564e-09\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Delta Etot -2.94164692605e-12\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Total Energy has converged to -2.94164693e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36282606e-09\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Final Single Point Energy -40.2309558839 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Final Local Exc contribution -5.18429662278 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Final Non Local Ex contribution -1.6392662868 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Total Energy -40.2309558839\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 DIIs error 1.36279449784e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Delta Etot -2.95585778076e-12\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Total Energy has converged to -2.95585778e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3627945e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Final Single Point Energy -40.2309558839 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Final Local Exc contribution -5.18429662278 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 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",
@@ -8746,24 +8729,17 @@
       "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 ... 2024-8-28 20:19:38 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 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 ... 2024-8-28 20:19:38 DFT calculation took 1.802313783 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 GW  level range [0:16]"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 DFT calculation took 1.82135223 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 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",
@@ -8778,22 +8754,18 @@
       "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 ... 2024-8-28 20:19:38 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 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 ... 2024-8-28 20:19:38 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-8-30 5:14:49 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Loaded Auxbasis Set aux-def2-svp"
      ]
     },
     {
@@ -8801,10 +8773,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Scissor shifting DFT energies by: 0 Hrt"
+      "T00 ERR ... 2024-8-30 5:14:49 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -8812,6 +8784,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 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",
@@ -8831,8 +8807,8 @@
       "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 ... 2024-8-28 20:19:38 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:49 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 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",
@@ -8851,90 +8827,97 @@
       "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 ... 2024-8-28 20:19:38 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 GW calculation took 0.13099656 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38- Davidson ran for 0.007305662secs.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 GW calculation took 0.132011125 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50    2           50 \t 8.59e-04 \t 10.00% converged"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50- Davidson ran for 0.008100647secs.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 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  = +22.7897  = -11.1994\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.590344971898 eV  lamdba = +106.99 nm  = +22.7897  = -11.1994\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +11.768470634381 eV  lamdba = +105.37 nm  = +22.9508  = -11.1824\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    3 Omega = +11.827182819547 eV  lamdba = +104.84 nm  = +22.4838  = -10.6567\r\n",
+      "T00 ERR ...   T =    3 Omega = +11.827182819546 eV  lamdba = +104.84 nm  = +22.4838  = -10.6567\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    4 Omega = +11.875166718334 eV  lamdba = +104.42 nm  = +22.4496  = -10.5744\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    5 Omega = +13.656575507219 eV  lamdba = +90.80 nm  = +22.2469  = -8.5903\r\n",
+      "T00 ERR ...   T =    5 Omega = +13.656575507218 eV  lamdba = +90.80 nm  = +22.2469  = -8.5903\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    6 Omega = +13.750177897105 eV  lamdba = +90.18 nm  = +22.2952  = -8.5451\r\n",
+      "T00 ERR ...   T =    6 Omega = +13.750177897104 eV  lamdba = +90.18 nm  = +22.2952  = -8.5451\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.943357642800 eV  lamdba = +88.93 nm  = +22.3953  = -8.4519\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129606648008 eV  lamdba = +87.76 nm  = +22.7313  = -8.6017\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129606648007 eV  lamdba = +87.76 nm  = +22.7313  = -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  = +22.8418  = -8.6154\r\n",
+      "T00 ERR ...   T =    9 Omega = +14.226405980499 eV  lamdba = +87.16 nm  = +22.8418  = -8.6154\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   10 Omega = +14.374752757973 eV  lamdba = +86.26 nm  = +22.8660  = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38- Davidson ran for 0.008150148secs.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50- Davidson ran for 0.01004661secs.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 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  = +21.2209  = +0.9775  = -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 ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899873480357 eV  lamdba = +89.21 nm  = +21.2939  = +1.0286  = -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 = +0.2218\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1892 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 = +13.966246528094 eV  lamdba = +88.79 nm  = +21.3573  = +1.1861  = -8.5771\r\n",
-      "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 ...            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 = +14.551119373006 eV  lamdba = +85.22 nm  = +22.7161  = +0.3388  = -8.5038\r\n",
+      "T00 ERR ...   S =    4 Omega = +14.551119373005 eV  lamdba = +85.22 nm  = +22.7161  = +0.3388  = -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  = +22.7821  = +0.3233  = -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 ...   S =    5 Omega = +14.601149540691 eV  lamdba = +84.92 nm  = +22.7821  = +0.3233  = -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 = +14.637535725429 eV  lamdba = +84.71 nm  = +22.8482  = +0.2777  = -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  = +22.8544  = +0.7066  = -8.5701\r\n",
+      "T00 ERR ...   S =    7 Omega = +14.990795226242 eV  lamdba = +82.72 nm  = +22.8544  = +0.7066  = -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 = +15.014806800725 eV  lamdba = +82.59 nm  = +22.9069  = +0.6670  = -8.5590\r\n",
+      "T00 ERR ...   S =    8 Omega = +15.014806800724 eV  lamdba = +82.59 nm  = +22.9069  = +0.6670  = -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",
@@ -8945,11 +8928,11 @@
       "T00 ERR ...   S =   10 Omega = +16.031817507850 eV  lamdba = +77.35 nm  = +23.2251  = +2.2797  = -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 ... 2024-8-28 20:19:38 BSE calculation took 0.018028709 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 BSE calculation took 0.020675752 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:38 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1"
      ]
     },
@@ -8958,14 +8941,21 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:39 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-8-28 20:19:39 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:39 CG: #iterations: 1, estimated error: 1.15274917443e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 Starting Solving for classical polarization with 1380 degrees of freedom."
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 CG: #iterations: 1, estimated error: 1.15274917814e-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 ... 2024-8-28 20:19:39 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-8-28 20:19:39 Writing checkpoint to checkpoint_iter_11.hdf5"
+      "T00 ERR ... 2024-8-30 5:14:50 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 Writing checkpoint to checkpoint_iter_11.hdf5"
      ]
     },
     {
@@ -8973,23 +8963,23 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.075990625e-06 RMS Dmat=3.268857231e-05 MaxDmat=0.0001881162352\r\n",
-      "T00 ERR ... 2024-8-28 20:19:39 Region:polarregion 1 is converged deltaE=3.385795546e-07\r\n",
-      "T00 ERR ... 2024-8-28 20:19:39 --Total Energy all regions -39.72067494\r\n",
-      "T00 ERR ... 2024-8-28 20:19:39 --Inter Region SCF Iteration 12 of 50\r\n",
-      "T00 ERR ... 2024-8-28 20:19:39 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-28 20:19:39 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:39 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=1.075990568e-06 RMS Dmat=3.268857254e-05 MaxDmat=0.0001881162365\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 Region:polarregion 1 is converged deltaE=3.385795571e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 --Total Energy all regions -39.72067494\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 --Inter Region SCF Iteration 12 of 50\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-28 20:19:39 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-28 20:19:39 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 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 ... 2024-8-28 20:19:39 Loaded DFT Basis Set 3-21G with 17 functions"
+      "T00 ERR ... 2024-8-30 5:14:50 Loaded DFT Basis Set 3-21G with 17 functions"
      ]
     },
     {
@@ -8997,11 +8987,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:39 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-8-28 20:19:39 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-8-28 20:19:39 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-8-28 20:19:39 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:19:39 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 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",
@@ -9011,10 +9001,10 @@
       "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 ... 2024-8-28 20:19:39 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-28 20:19:39 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:39 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-8-28 20:19:39 1350 External sites\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 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",
@@ -9074,9 +9064,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:39 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:19:39 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-8-28 20:19:39 Using hybrid functional with alpha=0.25"
+      "T00 ERR ... 2024-8-30 5:14:50 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 Using hybrid functional with alpha=0.25\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -9084,9 +9075,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:39 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-8-28 20:19:39 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-28 20:19:39 Calculating atom density for C"
+      "T00 ERR ... 2024-8-30 5:14:50 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-30 5:14:50 Calculating atom density for C"
      ]
     },
     {
@@ -9094,7 +9084,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 Calculating atom density for H"
+      "T00 ERR ... 2024-8-30 5:14:51 Calculating atom density for H"
      ]
     },
     {
@@ -9102,10 +9092,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-30 5:14:51 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-30 5:14:51 Iteration 1 of 100"
      ]
     },
     {
@@ -9113,11 +9103,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.1456579855\r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 DIIs error 0.219656567285\r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:51 Total Energy -40.1456579855\r\n",
+      "T00 ERR ... 2024-8-30 5:14:51 DIIs error 0.219656567285\r\n",
+      "T00 ERR ... 2024-8-30 5:14:51 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-30 5:14:51 Iteration 2 of 100"
      ]
     },
     {
@@ -9125,11 +9115,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.1815763865\r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 DIIs error 0.128764126699\r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 Delta Etot -0.0359184009341\r\n",
+      "T00 ERR ... 2024-8-30 5:14:51 Total Energy -40.1815763865\r\n",
+      "T00 ERR ... 2024-8-30 5:14:51 DIIs error 0.128764126699\r\n",
+      "T00 ERR ... 2024-8-30 5:14:51 Delta Etot -0.0359184009342\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-30 5:14:51 Iteration 3 of 100"
      ]
     },
     {
@@ -9137,11 +9127,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.1980506123\r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 DIIs error 0.0793380633948\r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 Delta Etot -0.0164742257933\r\n",
+      "T00 ERR ... 2024-8-30 5:14:51 Total Energy -40.1980506123\r\n",
+      "T00 ERR ... 2024-8-30 5:14:51 DIIs error 0.0793380633948\r\n",
+      "T00 ERR ... 2024-8-30 5:14:51 Delta Etot -0.0164742257932\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-30 5:14:51 Iteration 4 of 100"
      ]
     },
     {
@@ -9149,11 +9139,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.2287113281\r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 DIIs error 0.02961856188\r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 Delta Etot -0.030660715859\r\n",
+      "T00 ERR ... 2024-8-30 5:14:51 Total Energy -40.2287113281\r\n",
+      "T00 ERR ... 2024-8-30 5:14:51 DIIs error 0.02961856188\r\n",
+      "T00 ERR ... 2024-8-30 5:14:51 Delta Etot -0.030660715859\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-30 5:14:51 Iteration 5 of 100"
      ]
     },
     {
@@ -9161,11 +9151,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.2286034464\r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 DIIs error 0.0311986091432\r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 Delta Etot 0.000107881764414\r\n",
+      "T00 ERR ... 2024-8-30 5:14:51 Total Energy -40.2286034464\r\n",
+      "T00 ERR ... 2024-8-30 5:14:51 DIIs error 0.0311986091432\r\n",
+      "T00 ERR ... 2024-8-30 5:14:51 Delta Etot 0.000107881764393\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-30 5:14:51 Iteration 6 of 100"
      ]
     },
     {
@@ -9173,11 +9163,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.2309547769\r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 DIIs error 0.000318946011596\r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 Delta Etot -0.00235133052117\r\n",
+      "T00 ERR ... 2024-8-30 5:14:51 Total Energy -40.2309547769\r\n",
+      "T00 ERR ... 2024-8-30 5:14:51 DIIs error 0.000318946011543\r\n",
+      "T00 ERR ... 2024-8-30 5:14:51 Delta Etot -0.00235133052109\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-30 5:14:51 Iteration 7 of 100"
      ]
     },
     {
@@ -9185,11 +9175,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.2309550318\r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 DIIs error 2.04296438056e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 Delta Etot -2.54894530372e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Total Energy -40.2309550318\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 DIIs error 2.04296438118e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Delta Etot -2.54894573004e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-30 5:14:52 Iteration 8 of 100"
      ]
     },
     {
@@ -9197,11 +9187,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.230955032\r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 DIIs error 1.08203845852e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 Delta Etot -2.43069564476e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Total Energy -40.230955032\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 DIIs error 1.08203845918e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Delta Etot -2.43055353621e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-30 5:14:52 Iteration 9 of 100"
      ]
     },
     {
@@ -9209,11 +9199,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.2309550324\r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 DIIs error 3.50016891447e-06\r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 Delta Etot -3.88816090435e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Total Energy -40.2309550324\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 DIIs error 3.50016894443e-06\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Delta Etot -3.88787668726e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-30 5:14:52 Iteration 10 of 100"
      ]
     },
     {
@@ -9221,11 +9211,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 Total Energy -40.2309550325\r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 DIIs error 9.09461752388e-07\r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 Delta Etot -4.52970994047e-11\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Total Energy -40.2309550325\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 DIIs error 9.0946177128e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Delta Etot -4.53610482509e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:40 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-30 5:14:52 Iteration 11 of 100"
      ]
     },
     {
@@ -9233,13 +9223,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Total Energy -40.2309550325\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 DIIs error 1.3628518055e-09\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Delta Etot -3.01270119962e-12\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Total Energy has converged to -3.0127012e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36285181e-09\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Final Single Point Energy -40.2309550325 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Final Local Exc contribution -5.18429662116 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Final Non Local Ex contribution -1.63926628625 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Total Energy -40.2309550325\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 DIIs error 1.36284056067e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Delta Etot -3.01270119962e-12\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Total Energy has converged to -3.0127012e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36284056e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Final Single Point Energy -40.2309550325 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Final Local Exc contribution -5.18429662116 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 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",
@@ -9259,17 +9249,17 @@
       "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 ... 2024-8-28 20:19:41 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 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 ... 2024-8-28 20:19:41 DFT calculation took 1.904580628 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 DFT calculation took 1.888455201 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 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",
@@ -9284,20 +9274,15 @@
       "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 ... 2024-8-28 20:19:41 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 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 ... 2024-8-28 20:19:41 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Calculating Mmn_beta (3-center-repulsion x orbitals)  "
+      "T00 ERR ... 2024-8-30 5:14:52 DFT data was created by xtp"
      ]
     },
     {
@@ -9305,8 +9290,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-8-30 5:14:52 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -9314,10 +9304,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Scissor shifting DFT energies by: 0 Hrt"
+      "T00 ERR ... 2024-8-30 5:14:52 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Scissor shifting DFT energies by: 0 Hrt"
      ]
     },
     {
@@ -9344,8 +9334,8 @@
       "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 ... 2024-8-28 20:19:41 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 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",
@@ -9364,23 +9354,23 @@
       "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 ... 2024-8-28 20:19:41 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 GW calculation took 0.131290896 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41- Davidson ran for 0.007277519secs.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 GW calculation took 0.135701038 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52- Davidson ran for 0.00729986secs.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 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  = +22.7897  = -11.1994\r\n",
       "T00 ERR ...    \r\n",
@@ -9396,7 +9386,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    7 Omega = +13.943372794006 eV  lamdba = +88.93 nm  = +22.3953  = -8.4519\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129601334528 eV  lamdba = +87.76 nm  = +22.7313  = -8.6017\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129601334527 eV  lamdba = +87.76 nm  = +22.7313  = -8.6017\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+1    : 72.0%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +14.226411027887 eV  lamdba = +87.16 nm  = +22.8418  = -8.6154\r\n",
@@ -9404,39 +9394,32 @@
       "T00 ERR ...   T =   10 Omega = +14.374764553030 eV  lamdba = +86.26 nm  = +22.8661  = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41    3           61 \t 3.38e-05 \t 100.00% converged"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41- Davidson ran for 0.008187106secs.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52- Davidson ran for 0.008208245secs.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 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  = +21.2209  = +0.9775  = -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 ...            HOMO-0   -> LUMO+0    : 98.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =    2 Omega = +13.899865540830 eV  lamdba = +89.21 nm  = +21.2939  = +1.0286  = -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 = +13.966251916705 eV  lamdba = +88.79 nm  = +21.3573  = +1.1861  = -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  = +22.7161  = +0.3388  = -8.5038\r\n",
@@ -9465,11 +9448,11 @@
       "T00 ERR ...   S =   10 Omega = +16.031818467738 eV  lamdba = +77.35 nm  = +23.2251  = +2.2798  = -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 ... 2024-8-28 20:19:41 BSE calculation took 0.018253581 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 BSE calculation took 0.018015589 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1"
      ]
     },
@@ -9478,14 +9461,14 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 CG: #iterations: 0, estimated error: 2.59639220384e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 CG: #iterations: 0, estimated error: 2.59639219685e-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 ... 2024-8-28 20:19:41 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Writing checkpoint to checkpoint_iter_12.hdf5"
+      "T00 ERR ... 2024-8-30 5:14:52 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Writing checkpoint to checkpoint_iter_12.hdf5"
      ]
     },
     {
@@ -9493,28 +9476,35 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.05740091e-07 RMS Dmat=1.562126853e-05 MaxDmat=8.998904023e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Region:polarregion 1 is converged deltaE=1.407804563e-07\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 --Total Energy all regions -39.72067419\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 --Inter Region SCF Iteration 13 of 50\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
+      "T00 ERR ...  Region:qmregion 0 is not converged deltaE=6.057400768e-07 RMS Dmat=1.562126844e-05 MaxDmat=8.998903967e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Region:polarregion 1 is converged deltaE=1.407804555e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 --Total Energy all regions -39.72067419\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 --Inter Region SCF Iteration 13 of 50\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Evaluating interaction between qmregion 0 and polarregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Evaluating interaction between qmregion 0 and staticregion 2\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 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 ... 2024-8-28 20:19:41 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Total number of electrons: 10\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Convergence Options:\r\n",
+      "T00 ERR ...   H   +29.6200 +0.7500 +6.2000"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Loaded DFT Basis Set 3-21G with 17 functions\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Loaded AUX Basis Set aux-def2-svp with 104 functions\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Total number of electrons: 10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Smallest value of AOOverlap matrix is 0.03364074275\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 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",
@@ -9524,10 +9514,10 @@
       "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 ... 2024-8-28 20:19:41 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Nuclear Repulsion Energy is 13.4434088\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 1350 External sites\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 Nuclear Repulsion Energy is 13.4434088\r\n",
+      "T00 ERR ... 2024-8-30 5:14:52 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",
@@ -9587,12 +9577,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Nuclei-external site interaction energy 0.0204347161\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Using hybrid functional with alpha=0.25\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-28 20:19:41 Calculating atom density for C"
+      "T00 ERR ... 2024-8-30 5:14:53 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:14:53 Nuclei-external site interaction energy 0.0204347161\r\n",
+      "T00 ERR ... 2024-8-30 5:14:53 Using hybrid functional with alpha=0.25"
      ]
     },
     {
@@ -9600,7 +9587,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:42 Calculating atom density for H"
+      "T00 ERR ... 2024-8-30 5:14:53 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-8-30 5:14:53 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-30 5:14:53 Calculating atom density for C"
      ]
     },
     {
@@ -9608,10 +9597,18 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:42 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-30 5:14:53 Calculating atom density for H"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-30 5:14:53 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:42 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-30 5:14:53 Iteration 1 of 100"
      ]
     },
     {
@@ -9619,11 +9616,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:42 Total Energy -40.1456570578\r\n",
-      "T00 ERR ... 2024-8-28 20:19:42 DIIs error 0.219656567344\r\n",
-      "T00 ERR ... 2024-8-28 20:19:42 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:53 Total Energy -40.1456570578\r\n",
+      "T00 ERR ... 2024-8-30 5:14:53 DIIs error 0.219656567344\r\n",
+      "T00 ERR ... 2024-8-30 5:14:53 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:42 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-30 5:14:53 Iteration 2 of 100"
      ]
     },
     {
@@ -9631,11 +9628,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:42 Total Energy -40.1815754588\r\n",
-      "T00 ERR ... 2024-8-28 20:19:42 DIIs error 0.128764126813\r\n",
-      "T00 ERR ... 2024-8-28 20:19:42 Delta Etot -0.0359184010677\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.1815754588\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 DIIs error 0.128764126813\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Delta Etot -0.0359184010677\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:42 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-30 5:14:54 Iteration 3 of 100"
      ]
     },
     {
@@ -9643,11 +9640,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:42 Total Energy -40.1980496847\r\n",
-      "T00 ERR ... 2024-8-28 20:19:42 DIIs error 0.0793380634538\r\n",
-      "T00 ERR ... 2024-8-28 20:19:42 Delta Etot -0.016474225885\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.1980496847\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 DIIs error 0.0793380634538\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Delta Etot -0.016474225885\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:42 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-30 5:14:54 Iteration 4 of 100"
      ]
     },
     {
@@ -9655,11 +9652,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:42 Total Energy -40.2287104007\r\n",
-      "T00 ERR ... 2024-8-28 20:19:42 DIIs error 0.0296185567801\r\n",
-      "T00 ERR ... 2024-8-28 20:19:42 Delta Etot -0.0306607159878\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.2287104007\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 DIIs error 0.0296185567801\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Delta Etot -0.0306607159877\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:42 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-30 5:14:54 Iteration 5 of 100"
      ]
     },
     {
@@ -9667,11 +9664,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:42 Total Energy -40.228602519\r\n",
-      "T00 ERR ... 2024-8-28 20:19:42 DIIs error 0.0311986040824\r\n",
-      "T00 ERR ... 2024-8-28 20:19:42 Delta Etot 0.000107881740554\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.228602519\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 DIIs error 0.0311986040824\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Delta Etot 0.00010788174054\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:42 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-30 5:14:54 Iteration 6 of 100"
      ]
     },
     {
@@ -9679,11 +9676,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Total Energy -40.2309538495\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 DIIs error 0.000318945907406\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Delta Etot -0.00235133051962\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.2309538495\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 DIIs error 0.00031894590739\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Delta Etot -0.00235133051963\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-30 5:14:54 Iteration 7 of 100"
      ]
     },
     {
@@ -9691,11 +9688,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Total Energy -40.2309541044\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 DIIs error 2.04295313128e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Delta Etot -2.54894416685e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.2309541044\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 DIIs error 2.04295312907e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Delta Etot -2.54894473528e-07\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-30 5:14:54 Iteration 8 of 100"
      ]
     },
     {
@@ -9703,11 +9700,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Total Energy -40.2309541046\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 DIIs error 1.08203733641e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Delta Etot -2.43034037339e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.2309541046\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 DIIs error 1.08203733818e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Delta Etot -2.4300561563e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-30 5:14:54 Iteration 9 of 100"
      ]
     },
     {
@@ -9715,11 +9712,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Total Energy -40.230954105\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 DIIs error 3.50031735783e-06\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Delta Etot -3.88858722999e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.230954105\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 DIIs error 3.50031739079e-06\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Delta Etot -3.88851617572e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-30 5:14:54 Iteration 10 of 100"
      ]
     },
     {
@@ -9727,11 +9724,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Total Energy -40.2309541051\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 DIIs error 9.09470085199e-07\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Delta Etot -4.53681536783e-11\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.2309541051\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 DIIs error 9.09470106791e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Delta Etot -4.53397319689e-11\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-30 5:14:54 Iteration 11 of 100"
      ]
     },
     {
@@ -9739,13 +9736,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Total Energy -40.2309541051\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 DIIs error 1.36280349614e-09\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Delta Etot -2.97006863548e-12\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Total Energy has converged to -2.97006864e-12[Ha] after 11 iterations. DIIS error is converged up to 1.3628035e-09\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Final Single Point Energy -40.2309541051 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Final Local Exc contribution -5.18429662085 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Final Non Local Ex contribution -1.63926628612 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Total Energy -40.2309541051\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 DIIs error 1.3628041905e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Delta Etot -3.00559577227e-12\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Total Energy has converged to -3.00559577e-12[Ha] after 11 iterations. DIIS error is converged up to 1.36280419e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Final Single Point Energy -40.2309541051 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Final Local Exc contribution -5.18429662085 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 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",
@@ -9765,24 +9762,17 @@
       "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 ... 2024-8-28 20:19:43 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 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"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 DFT calculation took 1.808815775 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 RPA level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 GW  level range [0:16]\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 BSE level range occ[0:4]  virt[5:16]\r\n",
+      "T00 ERR ... Writing result to temp.orb\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 DFT calculation took 1.813062606 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 RPA level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 GW  level range [0:16]\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 BSE level range occ[0:4]  virt[5:16]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 BSE Hamiltonian has size 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 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",
@@ -9797,22 +9787,18 @@
       "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 ... 2024-8-28 20:19:43 Using 2 threads\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Using 2 threads\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 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 ... 2024-8-28 20:19:43 DFT data was created by xtp\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Filled DFT Basis of size 17\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Filled Auxbasis of size 104\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-8-30 5:14:54 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Filled DFT Basis of size 17\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Loaded Auxbasis Set aux-def2-svp"
      ]
     },
     {
@@ -9820,10 +9806,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Scissor shifting DFT energies by: 0 Hrt"
+      "T00 ERR ... 2024-8-30 5:14:54 Filled Auxbasis of size 104\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Calculating Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Calculated Mmn_beta (3-center-repulsion x orbitals)  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -9831,6 +9817,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 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",
@@ -9850,8 +9840,8 @@
       "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 ... 2024-8-28 20:19:43 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 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",
@@ -9870,25 +9860,32 @@
       "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 ... 2024-8-28 20:19:43 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 GW calculation took 0.134313219 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43- Davidson ran for 0.007229149secs.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Solved BSE for triplets \r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 GW calculation took 0.134951875 seconds."
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54    1           35 \t 1.41e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54    2           50 \t 8.59e-04 \t 10.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54    3           62 \t 2.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54- Davidson ran for 0.009856747secs.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Solved BSE for triplets \r\n",
       "T00 ERR ...   ====== triplet energies (eV) ====== \r\n",
-      "T00 ERR ...   T =    1 Omega = +11.590322009246 eV  lamdba = +106.99 nm  = +22.7896  = -11.1994\r\n",
+      "T00 ERR ...   T =    1 Omega = +11.590322009247 eV  lamdba = +106.99 nm  = +22.7896  = -11.1994\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    2 Omega = +11.768478789870 eV  lamdba = +105.37 nm  = +22.9508  = -11.1824\r\n",
       "T00 ERR ...    \r\n",
@@ -9900,42 +9897,42 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    6 Omega = +13.750151204386 eV  lamdba = +90.18 nm  = +22.2952  = -8.5451\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    7 Omega = +13.943379288665 eV  lamdba = +88.93 nm  = +22.3953  = -8.4519\r\n",
+      "T00 ERR ...   T =    7 Omega = +13.943379288664 eV  lamdba = +88.93 nm  = +22.3953  = -8.4519\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +14.129599168816 eV  lamdba = +87.76 nm  = +22.7313  = -8.6017\r\n",
+      "T00 ERR ...   T =    8 Omega = +14.129599168817 eV  lamdba = +87.76 nm  = +22.7313  = -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  = +22.8418  = -8.6154\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +14.374769677448 eV  lamdba = +86.26 nm  = +22.8661  = -8.4913\r\n",
+      "T00 ERR ...   T =   10 Omega = +14.374769677449 eV  lamdba = +86.26 nm  = +22.8661  = -8.4913\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 56.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Davidson Solver using 2 threads.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Matrix size : 120x120\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 iter\tSearch Space\tNorm\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43- Davidson ran for 0.008056141secs.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Solved BSE for singlets \r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Davidson Solver using 2 threads.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Matrix size : 120x120\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 iter\tSearch Space\tNorm\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54    0           20 \t 1.28e-01 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54    1           35 \t 1.29e-02 \t  0.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54    2           50 \t 9.32e-04 \t 40.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54    3           61 \t 3.38e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54- Davidson ran for 0.008205099secs.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Solved BSE for singlets \r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
       "T00 ERR ...   S =    1 Omega = +13.838497169351 eV  lamdba = +89.61 nm  = +21.2209  = +0.9775  = -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  = +21.2939  = +1.0286  = -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  = +21.3574  = +1.1861  = -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  = +22.7161  = +0.3388  = -8.5038\r\n",
@@ -9962,13 +9959,13 @@
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 60.5%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   10 Omega = +16.031818856019 eV  lamdba = +77.35 nm  = +23.2251  = +2.2798  = -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 ...            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 ... 2024-8-28 20:19:43 BSE calculation took 0.017703438 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 BSE calculation took 0.020669208 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 GWBSE calculation finished \r\n",
       "T00 ERR ... Next State is: s1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Evaluating polarregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Evaluating polarregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:14:54 Evaluating interaction between polarregion 1 and qmregion 0\r\n",
       "T00 ERR ... Next State is: s1"
      ]
     },
@@ -9977,14 +9974,21 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Evaluating interaction between polarregion 1 and staticregion 2\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 CG: #iterations: 0, estimated error: 1.32052617853e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:55 Evaluating interaction between polarregion 1 and staticregion 2"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-30 5:14:55 Starting Solving for classical polarization with 1380 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-30 5:14:55 CG: #iterations: 0, estimated error: 1.3205261581e-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 ... 2024-8-28 20:19:43 Evaluating staticregion 2\r\n",
-      "T00 ERR ... 2024-8-28 20:19:43 Writing checkpoint to checkpoint_iter_13.hdf5"
+      "T00 ERR ... 2024-8-30 5:14:55 Evaluating staticregion 2\r\n",
+      "T00 ERR ... 2024-8-30 5:14:55 Writing checkpoint to checkpoint_iter_13.hdf5"
      ]
     },
     {
@@ -9992,10 +9996,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ...  Region:qmregion 0 is converged deltaE=8.250861967e-07 RMS Dmat=6.674984019e-06 MaxDmat=3.834895767e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:19:44 Region:polarregion 1 is converged deltaE=8.901880427e-08\r\n",
-      "T00 ERR ... 2024-8-28 20:19:44 --Total Energy all regions -39.72067327\r\n",
-      "T00 ERR ... 2024-8-28 20:19:44 Job converged after 13 iterations.\r\n",
+      "T00 ERR ...  Region:qmregion 0 is converged deltaE=8.250862109e-07 RMS Dmat=6.67498384e-06 MaxDmat=3.834895664e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:14:55 Region:polarregion 1 is converged deltaE=8.901880194e-08\r\n",
+      "T00 ERR ... 2024-8-30 5:14:55 --Total Energy all regions -39.72067327\r\n",
+      "T00 ERR ... 2024-8-30 5:14:55 Job converged after 13 iterations.\r\n",
       "T00 ERR ... Next State is: s1\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
@@ -10055,10 +10059,10 @@
    "execution_count": 28,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:19:44.653987Z",
-     "iopub.status.busy": "2024-08-28T20:19:44.653782Z",
-     "iopub.status.idle": "2024-08-28T20:19:44.656776Z",
-     "shell.execute_reply": "2024-08-28T20:19:44.656158Z"
+     "iopub.execute_input": "2024-08-30T05:14:56.016450Z",
+     "iopub.status.busy": "2024-08-30T05:14:56.016029Z",
+     "iopub.status.idle": "2024-08-30T05:14:56.018993Z",
+     "shell.execute_reply": "2024-08-30T05:14:56.018329Z"
     }
    },
    "outputs": [],
diff --git a/xtp-tutorials/QMMM_LAMMPS.html b/xtp-tutorials/QMMM_LAMMPS.html
index 0bc0f9921..c70640b4d 100644
--- a/xtp-tutorials/QMMM_LAMMPS.html
+++ b/xtp-tutorials/QMMM_LAMMPS.html
@@ -135,7 +135,7 @@ 
Interacting with the XTP command line interface
+

+

+

+
+....
+

+

 

 

 

@@ -338,28 +346,27 @@ 
Neighborlist Calculation

 
 
-....
 ... neighborlist
  Using 1 threads
 Evaluating 1000 segments for neighborlist.

 

 
… … Evaluating

 
0%   10   20   30   40   50   60   70   80   90   100%
-|----|—-|----|—-|----|—-|----|—-|----|—-|
-**
+|----|—-|----|—-|----|—-|----|—-|----|—-|
+****
 </pre>

 

 

 
{ldots} {ldots} Evaluating

 
0%   10   20   30   40   50   60   70   80   90   100%
-|----|—-|----|—-|----|—-|----|—-|----|—-|
-**
+|----|—-|----|—-|----|—-|----|—-|----|—-|
+****
 end{sphinxVerbatim}

 

 

 
… … Evaluating
0%   10   20   30   40   50   60   70   80   90   100%
-|----|—-|----|—-|----|—-|----|—-|----|—-|
-**

+|----|—-|----|—-|----|—-|----|—-|----|—-|
+****

 

 

 

@@ -393,7 +400,7 @@ 
Neighborlist Calculation
 
-******
+*******
 

 

 

@@ -409,7 +416,7 @@ 
Neighborlist Calculation
 
-*********
+************
 

 

 

@@ -417,7 +424,7 @@ 
Neighborlist Calculation
 
-*************
+*******
 
 

 

@@ -454,7 +461,7 @@ 
Read reorganization energies
@@ -671,6 +668,16 @@ 
Compute site energy
 
 
+T00 ERR ... 2024-8-30 5:15:9 --Inter Region SCF Iteration 1 of 1
+T00 ERR ... 2024-8-30 5:15:9 Evaluating polarregion 0
+T00 ERR ... 2024-8-30 5:15:9 Evaluating interaction between polarregion 0 and staticregion 1
+T00 ERR ... 2024-8-30 5:15:9 Starting Solving for classical polarization with 54 degrees of freedom.
+T00 ERR ... 2024-8-30 5:15:9 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 ... 2024-8-30 5:15:9 Evaluating staticregion 1
+T00 ERR ... 2024-8-30 5:15:9 Writing checkpoint to checkpoint_iter_1.hdf5
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
@@ -678,37 +685,22 @@ 
Compute site energy
@@ -717,6 +709,21 @@ 
Compute site energy
 
 
+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 ... 2024-8-30 5:15:9 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb
+T00 ERR ... 2024-8-30 5:15:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required.
+T00 ERR ... 2024-8-30 5:15:9 --Inter Region SCF Iteration 1 of 1
+T00 ERR ... 2024-8-30 5:15:9 Evaluating polarregion 0
+T00 ERR ... 2024-8-30 5:15:9 Evaluating interaction between polarregion 0 and staticregion 1
+T00 ERR ... 2024-8-30 5:15:9 Starting Solving for classical polarization with 54 degrees of freedom.
+T00 ERR ... 2024-8-30 5:15:9 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 ... 2024-8-30 5:15:9 Evaluating staticregion 1
+T00 ERR ... 2024-8-30 5:15:9 Writing checkpoint to checkpoint_iter_1.hdf5
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
@@ -724,18 +731,26 @@ 
Compute site energy
+

+

+

+
+
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
@@ -790,7 +805,7 @@ 
Compute site energyQM energy calculationQM energy calculation
 
 T00 ERR ... Next job: ID = 0=> [ 0%]
-T00 ERR ... 2024-8-28 20:20:3 Evaluating site 0
+T00 ERR ... 2024-8-30 5:15:15 Evaluating site 0
 T00 ERR ... Running DFT
 

 

@@ -1127,8 +1142,8 @@ 
QM energy calculation
 
 
-T00 ERR ... 2024-8-28 20:20:11 Calculated Densities at Numerical Grid, Number of electrons is -6.77704e-08
-T00 ERR ... 2024-8-28 20:20:11 Calculating ESP at CHELPG grid points
+T00 ERR ... 2024-8-30 5:15:22 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08
+T00 ERR ... 2024-8-30 5:15:22 Calculating ESP at CHELPG grid points
 

 
 

@@ -1137,22 +1152,30 @@ 
QM energy calculation
 
 
-T00 ERR ... 2024-8-28 20:20:14 Netcharge constrained to 0
-T00 ERR ...  Sum of fitted charges: 9.71445e-16
+T00 ERR ... 2024-8-30 5:15:26 Netcharge constrained to -0
+T00 ERR ...  Sum of fitted charges: -9.57567e-16
 T00 ERR ...  RMSE of fit:  0.00257031
 T00 ERR ...  RRMSE of fit: 0.23994
 T00 ERR ... El Dipole from fitted charges [e*bohr]:
-                 dx = +0.6800 dy = -0.1553 dz = +0.2850 |d|^2 = +0.5678
+                 dx = -0.6800 dy = +0.1553 dz = -0.2850 |d|^2 = +0.5678
 T00 ERR ... El Dipole from exact qm density [e*bohr]:
-                 dx = +0.7024 dy = -0.1605 dz = +0.2943 |d|^2 = +0.6057
+                 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 ... 2024-8-28 20:20:14 Finished evaluating site 0
+T00 ERR ... 2024-8-30 5:15:26 Finished evaluating site 0
 T00 ERR ... Saving data to molecule_0.orb
+

+
+

+

+

+

+
+
 T00 ERR ... Reporting job results
 
 T00 ERR ... Requesting next job
 T00 ERR ... Next job: ID = 1
-T00 ERR ... 2024-8-28 20:20:14 Evaluating site 1
+T00 ERR ... 2024-8-30 5:15:26 Evaluating site 1
 T00 ERR ... Running DFT
 

 

@@ -1181,8 +1204,8 @@ 
QM energy calculation
 
 
-T00 ERR ... 2024-8-28 20:20:22 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08
-T00 ERR ... 2024-8-28 20:20:22 Calculating ESP at CHELPG grid points
+T00 ERR ... 2024-8-30 5:15:33 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08
+T00 ERR ... 2024-8-30 5:15:33 Calculating ESP at CHELPG grid points
 

 
 

@@ -1191,8 +1214,8 @@ 
QM energy calculation
 
 
-T00 ERR ... 2024-8-28 20:20:25 Netcharge constrained to 0
-T00 ERR ...  Sum of fitted charges: 7.63278e-16
+T00 ERR ... 2024-8-30 5:15:37 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]:
@@ -1200,7 +1223,7 @@ 
QM energy calculationQM calculation for pairs
 
 MST ERR Registered 90067 jobs.
-

-
-

-

-

-

-
-
 T00 ERR ... Requesting next job
 

 

@@ -1379,7 +1394,7 @@ 
QM calculation for pairs
 
 T00 ERR ... Next job: ID = 0=> [ 0%]
-T00 ERR ... 2024-8-28 20:20:36 Evaluating pair 0 [0:1] out of 90067
+T00 ERR ... 2024-8-30 5:15:48 Evaluating pair 0 [0:1] out of 90067
 T00 ERR ... Running DFT
 

 
@@ -1410,7 +1425,7 @@ 
QM calculation for pairs
 
 
-T00 ERR ... 2024-8-28 20:20:55 Finished evaluating pair 0:1
+T00 ERR ... 2024-8-30 5:16:7 Finished evaluating pair 0:1
 T00 ERR ... Orb file is not saved according to options
 T00 ERR ... Reporting job results
 
@@ -1475,7 +1490,7 @@ 
QM calculation for pairs
 
 ....
-

-
-

-

-

-

-
 ... qmmm
 MST ERR Job file = 'qmmm.jobs', cache size =  8
 MST ERR Initialize jobs from qmmm.jobs
@@ -1693,14 +1701,14 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:7 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2024-8-28 20:21:7 Constructed independent particle hamiltonian
-T00 ERR ... 2024-8-28 20:21:7 Nuclear Repulsion Energy is 206.268375
-T00 ERR ... 2024-8-28 20:21:7 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-8-30 5:16:20 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2024-8-30 5:16:20 Constructed independent particle hamiltonian
+T00 ERR ... 2024-8-30 5:16:20 Nuclear Repulsion Energy is 206.268375
+T00 ERR ... 2024-8-30 5:16:20 Using hybrid functional with alpha=0.25
 

 

 

@@ -1746,9 +1754,9 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:7 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-8-28 20:21:7 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-28 20:21:7 Calculating atom density for C
+T00 ERR ... 2024-8-30 5:16:20 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-30 5:16:20 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-30 5:16:20 Calculating atom density for C
 

 

 

@@ -1757,7 +1765,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:9 Calculating atom density for S
+T00 ERR ... 2024-8-30 5:16:21 Calculating atom density for S
 

 
 

@@ -1766,7 +1774,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:10 Calculating atom density for H
+T00 ERR ... 2024-8-30 5:16:22 Calculating atom density for H
 

 
 

@@ -1775,10 +1783,10 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:10 STARTING SCF cycle
+T00 ERR ... 2024-8-30 5:16:22 STARTING SCF cycle
 T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:21:10 Iteration 1 of 100
+T00 ERR ... 2024-8-30 5:16:22 Iteration 1 of 100
 

 
 

@@ -1787,11 +1795,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:10 Total Energy -550.081600252
-T00 ERR ... 2024-8-28 20:21:10 DIIs error 0.200026975238
-T00 ERR ... 2024-8-28 20:21:10 Delta Etot 0
+T00 ERR ... 2024-8-30 5:16:22 Total Energy -550.081600252
+T00 ERR ... 2024-8-30 5:16:22 DIIs error 0.200026975238
+T00 ERR ... 2024-8-30 5:16:22 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:21:10 Iteration 2 of 100
+T00 ERR ... 2024-8-30 5:16:22 Iteration 2 of 100
 

 
 

@@ -1800,11 +1808,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:10 Total Energy -550.145805792
-T00 ERR ... 2024-8-28 20:21:10 DIIs error 0.125909450063
-T00 ERR ... 2024-8-28 20:21:10 Delta Etot -0.0642055404953
+T00 ERR ... 2024-8-30 5:16:22 Total Energy -550.145805792
+T00 ERR ... 2024-8-30 5:16:22 DIIs error 0.125909450063
+T00 ERR ... 2024-8-30 5:16:22 Delta Etot -0.0642055404942
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:21:10 Iteration 3 of 100
+T00 ERR ... 2024-8-30 5:16:22 Iteration 3 of 100
 

 
 

@@ -1813,11 +1821,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:10 Total Energy -550.17882103
-T00 ERR ... 2024-8-28 20:21:10 DIIs error 0.0831559035579
-T00 ERR ... 2024-8-28 20:21:10 Delta Etot -0.0330152382001
+T00 ERR ... 2024-8-30 5:16:23 Total Energy -550.17882103
+T00 ERR ... 2024-8-30 5:16:23 DIIs error 0.0831559035579
+T00 ERR ... 2024-8-30 5:16:23 Delta Etot -0.0330152382007
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:21:10 Iteration 4 of 100
+T00 ERR ... 2024-8-30 5:16:23 Iteration 4 of 100
 

 
 

@@ -1826,11 +1834,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:11 Total Energy -550.244109338
-T00 ERR ... 2024-8-28 20:21:11 DIIs error 0.0176318536782
-T00 ERR ... 2024-8-28 20:21:11 Delta Etot -0.0652883080855
+T00 ERR ... 2024-8-30 5:16:23 Total Energy -550.244109338
+T00 ERR ... 2024-8-30 5:16:23 DIIs error 0.0176318536782
+T00 ERR ... 2024-8-30 5:16:23 Delta Etot -0.0652883080841
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:21:11 Iteration 5 of 100
+T00 ERR ... 2024-8-30 5:16:23 Iteration 5 of 100
 

 
 

@@ -1839,11 +1847,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:11 Total Energy -550.244947894
-T00 ERR ... 2024-8-28 20:21:11 DIIs error 0.014988914191
-T00 ERR ... 2024-8-28 20:21:11 Delta Etot -0.000838555585574
+T00 ERR ... 2024-8-30 5:16:23 Total Energy -550.244947894
+T00 ERR ... 2024-8-30 5:16:23 DIIs error 0.014988914191
+T00 ERR ... 2024-8-30 5:16:23 Delta Etot -0.000838555588302
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:21:11 Iteration 6 of 100
+T00 ERR ... 2024-8-30 5:16:23 Iteration 6 of 100
 

 
 

@@ -1852,11 +1860,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:11 Total Energy -550.247082976
-T00 ERR ... 2024-8-28 20:21:11 DIIs error 0.00309252747749
-T00 ERR ... 2024-8-28 20:21:11 Delta Etot -0.00213508168281
+T00 ERR ... 2024-8-30 5:16:23 Total Energy -550.247082976
+T00 ERR ... 2024-8-30 5:16:23 DIIs error 0.00309252747763
+T00 ERR ... 2024-8-30 5:16:23 Delta Etot -0.00213508168281
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:21:11 Iteration 7 of 100
+T00 ERR ... 2024-8-30 5:16:23 Iteration 7 of 100
 

 
 

@@ -1865,11 +1873,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:11 Total Energy -550.246906584
-T00 ERR ... 2024-8-28 20:21:11 DIIs error 0.00444659224067
-T00 ERR ... 2024-8-28 20:21:11 Delta Etot 0.000176391446985
+T00 ERR ... 2024-8-30 5:16:23 Total Energy -550.246906584
+T00 ERR ... 2024-8-30 5:16:23 DIIs error 0.00444659224075
+T00 ERR ... 2024-8-30 5:16:23 Delta Etot 0.000176391448576
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:21:11 Iteration 8 of 100
+T00 ERR ... 2024-8-30 5:16:23 Iteration 8 of 100
 

 
 

@@ -1878,11 +1886,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:11 Total Energy -550.247215354
-T00 ERR ... 2024-8-28 20:21:11 DIIs error 0.000901969580208
-T00 ERR ... 2024-8-28 20:21:11 Delta Etot -0.000308769824187
+T00 ERR ... 2024-8-30 5:16:23 Total Energy -550.247215354
+T00 ERR ... 2024-8-30 5:16:23 DIIs error 0.000901969581108
+T00 ERR ... 2024-8-30 5:16:23 Delta Etot -0.000308769826802
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:21:11 Iteration 9 of 100
+T00 ERR ... 2024-8-30 5:16:23 Iteration 9 of 100
 

 
 

@@ -1891,11 +1899,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:11 Total Energy -550.247224135
-T00 ERR ... 2024-8-28 20:21:11 DIIs error 1.66359412062e-05
-T00 ERR ... 2024-8-28 20:21:11 Delta Etot -8.78082744293e-06
+T00 ERR ... 2024-8-30 5:16:24 Total Energy -550.247224135
+T00 ERR ... 2024-8-30 5:16:24 DIIs error 1.66359411721e-05
+T00 ERR ... 2024-8-30 5:16:24 Delta Etot -8.78082380495e-06
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:21:11 Iteration 10 of 100
+T00 ERR ... 2024-8-30 5:16:24 Iteration 10 of 100
 

 
 

@@ -1904,11 +1912,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:12 Total Energy -550.247224137
-T00 ERR ... 2024-8-28 20:21:12 DIIs error 7.44816655506e-06
-T00 ERR ... 2024-8-28 20:21:12 Delta Etot -2.13947259908e-09
+T00 ERR ... 2024-8-30 5:16:24 Total Energy -550.247224137
+T00 ERR ... 2024-8-30 5:16:24 DIIs error 7.44816652135e-06
+T00 ERR ... 2024-8-30 5:16:24 Delta Etot -2.14015472011e-09
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:21:12 Iteration 11 of 100
+T00 ERR ... 2024-8-30 5:16:24 Iteration 11 of 100
 

 
 

@@ -1917,11 +1925,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:12 Total Energy -550.247224137
-T00 ERR ... 2024-8-28 20:21:12 DIIs error 4.09973587008e-06
-T00 ERR ... 2024-8-28 20:21:12 Delta Etot -3.83806764148e-10
+T00 ERR ... 2024-8-30 5:16:24 Total Energy -550.247224137
+T00 ERR ... 2024-8-30 5:16:24 DIIs error 4.09973587594e-06
+T00 ERR ... 2024-8-30 5:16:24 Delta Etot -3.84602572012e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:21:12 Iteration 12 of 100
+T00 ERR ... 2024-8-30 5:16:24 Iteration 12 of 100
 

 
 

@@ -1930,11 +1938,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:12 Total Energy -550.247224138
-T00 ERR ... 2024-8-28 20:21:12 DIIs error 3.5798384803e-07
-T00 ERR ... 2024-8-28 20:21:12 Delta Etot -1.76100911631e-10
+T00 ERR ... 2024-8-30 5:16:24 Total Energy -550.247224138
+T00 ERR ... 2024-8-30 5:16:24 DIIs error 3.57983846056e-07
+T00 ERR ... 2024-8-30 5:16:24 Delta Etot -1.75759851118e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:21:12 Iteration 13 of 100
+T00 ERR ... 2024-8-30 5:16:24 Iteration 13 of 100
 

 
 

@@ -1943,11 +1951,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:12 Total Energy -550.247224138
-T00 ERR ... 2024-8-28 20:21:12 DIIs error 3.53011646235e-07
-T00 ERR ... 2024-8-28 20:21:12 Delta Etot -3.06954461848e-12
+T00 ERR ... 2024-8-30 5:16:24 Total Energy -550.247224138
+T00 ERR ... 2024-8-30 5:16:24 DIIs error 3.53011648449e-07
+T00 ERR ... 2024-8-30 5:16:24 Delta Etot -3.52429196937e-12
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:21:12 Iteration 14 of 100
+T00 ERR ... 2024-8-30 5:16:24 Iteration 14 of 100
 

 
 

@@ -1956,13 +1964,13 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:12 Total Energy -550.247224138
-T00 ERR ... 2024-8-28 20:21:12 DIIs error 1.91539339494e-08
-T00 ERR ... 2024-8-28 20:21:12 Delta Etot 6.8212102633e-13
-T00 ERR ... 2024-8-28 20:21:12 Total Energy has converged to 6.82121026e-13[Ha] after 14 iterations. DIIS error is converged up to 1.91539339e-08
-T00 ERR ... 2024-8-28 20:21:12 Final Single Point Energy -550.247224138 Ha
-T00 ERR ... 2024-8-28 20:21:12 Final Local Exc contribution -36.7123112404 Ha
-T00 ERR ... 2024-8-28 20:21:12 Final Non Local Ex contribution -11.544596585 Ha
+T00 ERR ... 2024-8-30 5:16:24 Total Energy -550.247224138
+T00 ERR ... 2024-8-30 5:16:24 DIIs error 1.915393501e-08
+T00 ERR ... 2024-8-30 5:16:24 Delta Etot -4.54747350886e-13
+T00 ERR ... 2024-8-30 5:16:24 Total Energy has converged to -4.54747351e-13[Ha] after 14 iterations. DIIS error is converged up to 1.9153935e-08
+T00 ERR ... 2024-8-30 5:16:24 Final Single Point Energy -550.247224138 Ha
+T00 ERR ... 2024-8-30 5:16:24 Final Local Exc contribution -36.7123112404 Ha
+T00 ERR ... 2024-8-30 5:16:24 Final Non Local Ex contribution -11.544596585 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -88.9735977642
@@ -2022,17 +2030,17 @@ 
QMMM Calculations
-

-

-

-
-
-T00 ERR ... 2024-8-28 20:21:12 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2024-8-28 20:21:12 Filled DFT Basis of size 57
-T00 ERR ... 2024-8-28 20:21:12 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2024-8-28 20:21:12 Filled Auxbasis of size 310
-T00 ERR ... 2024-8-28 20:21:12 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-30 5:16:24 DFT data was created by xtp
+T00 ERR ... 2024-8-30 5:16:24 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2024-8-30 5:16:24 Filled DFT Basis of size 57
+T00 ERR ... 2024-8-30 5:16:24 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2024-8-30 5:16:24 Filled Auxbasis of size 310
+T00 ERR ... 2024-8-30 5:16:24 Calculating Mmn_beta (3-center-repulsion x orbitals)
 

 

 

@@ -2081,7 +2081,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:12 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-30 5:16:25 Calculated Mmn_beta (3-center-repulsion x orbitals)
 

 

 

@@ -2090,7 +2090,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:12 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-30 5:16:25 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 
 

@@ -2099,10 +2099,10 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:13 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-8-28 20:21:13 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-8-28 20:21:13 Calculated Hartree exchange contribution
-T00 ERR ... 2024-8-28 20:21:13 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-8-30 5:16:25 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-8-30 5:16:25 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-8-30 5:16:25 Calculated Hartree exchange contribution
+T00 ERR ... 2024-8-30 5:16:25 Scissor shifting DFT energies by: 0 Hrt
 

 
 

@@ -2111,8 +2111,8 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:14 Not converged PQP states are:0
-T00 ERR ... 2024-8-28 20:21:14 Increase the grid search interval
+T00 ERR ... 2024-8-30 5:16:26 Not converged PQP states are:0
+T00 ERR ... 2024-8-30 5:16:26 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
@@ -2172,8 +2172,16 @@ 
QMMM Calculations
+

+

+

+
+
+T00 ERR ... 2024-8-30 5:16:26 Calculated offdiagonal part of Sigma
+T00 ERR ... 2024-8-30 5:16:26 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
@@ -2232,8 +2240,8 @@ 
QMMM Calculations
@@ -2242,12 +2250,12 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:14 Setup Full triplet hamiltonian
-T00 ERR ... 2024-8-28 20:21:14 Davidson Solver using 4 threads.
-T00 ERR ... 2024-8-28 20:21:14 Tolerance : 0.0001
-T00 ERR ... 2024-8-28 20:21:14 DPR Correction
-T00 ERR ... 2024-8-28 20:21:14 Matrix size : 1540x1540
-T00 ERR ... 2024-8-28 20:21:14 iter     Search Space    Norm
+T00 ERR ... 2024-8-30 5:16:26 Setup Full triplet hamiltonian
+T00 ERR ... 2024-8-30 5:16:26 Davidson Solver using 4 threads.
+T00 ERR ... 2024-8-30 5:16:26 Tolerance : 0.0001
+T00 ERR ... 2024-8-30 5:16:26 DPR Correction
+T00 ERR ... 2024-8-30 5:16:26 Matrix size : 1540x1540
+T00 ERR ... 2024-8-30 5:16:26 iter      Search Space    Norm
 

 

 

@@ -2256,7 +2264,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:14    0          200         7.58e-02         0.00% converged
+T00 ERR ... 2024-8-30 5:16:26    0          200          7.58e-02         0.00% converged
 

 

 

@@ -2265,7 +2273,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:14    1          310         1.05e-02         0.00% converged
+T00 ERR ... 2024-8-30 5:16:27    1          310          1.05e-02         0.00% converged
 

 

 

@@ -2274,7 +2282,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:15    2          420         7.07e-04        47.00% converged
+T00 ERR ... 2024-8-30 5:16:27    2          420          7.07e-04        47.00% converged
 

 
 

@@ -2283,12 +2291,12 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:17    3          479         5.76e-05        100.00% converged
-T00 ERR ... 2024-8-28 20:21:17 Davidson converged after 3 iterations.
-T00 ERR ... 2024-8-28 20:21:17-----------------------------------
-T00 ERR ... 2024-8-28 20:21:17- Davidson ran for 3.076348912secs.
-T00 ERR ... 2024-8-28 20:21:17-----------------------------------
-T00 ERR ... 2024-8-28 20:21:17 Solved BSE for triplets
+T00 ERR ... 2024-8-30 5:16:29    3          479          5.76e-05        100.00% converged
+T00 ERR ... 2024-8-30 5:16:29 Davidson converged after 3 iterations.
+T00 ERR ... 2024-8-30 5:16:29-----------------------------------
+T00 ERR ... 2024-8-30 5:16:29- Davidson ran for 3.061254775secs.
+T00 ERR ... 2024-8-30 5:16:29-----------------------------------
+T00 ERR ... 2024-8-30 5:16:29 Solved BSE for triplets
 

 
 

@@ -2301,10 +2309,10 @@ 
QMMM Calculations
-

-

-

-
-
-T00 ERR ... 2024-8-28 20:21:17    0          200         2.30e-01         0.00% converged
+T00 ERR ... 2024-8-30 5:16:29 Setup Full singlet hamiltonian
+T00 ERR ... 2024-8-30 5:16:29 Davidson Solver using 4 threads.
+T00 ERR ... 2024-8-30 5:16:29 Tolerance : 0.0001
+T00 ERR ... 2024-8-30 5:16:29 DPR Correction
+T00 ERR ... 2024-8-30 5:16:29 Matrix size : 1540x1540
+T00 ERR ... 2024-8-30 5:16:29 iter      Search Space    Norm
 

 

 

@@ -2591,7 +2590,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:18    1          310         1.39e-02         0.00% converged
+T00 ERR ... 2024-8-30 5:16:29    0          200          2.30e-01         0.00% converged
 

 
 

@@ -2600,7 +2599,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:19    2          420         8.64e-04        48.00% converged
+T00 ERR ... 2024-8-30 5:16:30    1          310          1.39e-02         0.00% converged
 

 
 

@@ -2609,11 +2608,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:20    3          478         6.21e-05        100.00% converged
-T00 ERR ... 2024-8-28 20:21:20 Davidson converged after 3 iterations.
-T00 ERR ... 2024-8-28 20:21:20-----------------------------------
-T00 ERR ... 2024-8-28 20:21:20- Davidson ran for 3.397340053secs.
-T00 ERR ... 2024-8-28 20:21:20-----------------------------------
+T00 ERR ... 2024-8-30 5:16:31    2          420          8.64e-04        48.00% converged
 

 
 

@@ -2622,7 +2617,12 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:20 Solved BSE for singlets
+T00 ERR ... 2024-8-30 5:16:32    3          478          6.21e-05        100.00% converged
+T00 ERR ... 2024-8-30 5:16:32 Davidson converged after 3 iterations.
+T00 ERR ... 2024-8-30 5:16:32-----------------------------------
+T00 ERR ... 2024-8-30 5:16:32- Davidson ran for 3.406256161secs.
+T00 ERR ... 2024-8-30 5:16:32-----------------------------------
+T00 ERR ... 2024-8-30 5:16:32 Solved BSE for singlets
 

 
 

@@ -2636,7 +2636,7 @@ 
QMMM Calculations
@@ -3053,14 +3053,14 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:20 Setup invariant parts of Electron Repulsion integrals
-T00 ERR ... 2024-8-28 20:21:20 Constructed independent particle hamiltonian
-T00 ERR ... 2024-8-28 20:21:20 Nuclear Repulsion Energy is 206.268375
-T00 ERR ... 2024-8-28 20:21:20 2952 External sites
+T00 ERR ... 2024-8-30 5:16:33 Setup invariant parts of Electron Repulsion integrals
+T00 ERR ... 2024-8-30 5:16:33 Constructed independent particle hamiltonian
+T00 ERR ... 2024-8-30 5:16:33 Nuclear Repulsion Energy is 206.268375
+T00 ERR ... 2024-8-30 5:16:33 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
@@ -3158,9 +3158,9 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:22 Filled DFT external multipole potential matrix
-T00 ERR ... 2024-8-28 20:21:22 Nuclei-external site interaction energy 0.0020705494
-T00 ERR ... 2024-8-28 20:21:22 Using hybrid functional with alpha=0.25
+T00 ERR ... 2024-8-30 5:16:34 Filled DFT external multipole potential matrix
+T00 ERR ... 2024-8-30 5:16:34 Nuclei-external site interaction energy 0.0020705494
+T00 ERR ... 2024-8-30 5:16:34 Using hybrid functional with alpha=0.25
 

 

 

@@ -3169,9 +3169,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:22 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
-T00 ERR ... 2024-8-28 20:21:22 Setup Initial Guess using: atom
-T00 ERR ... 2024-8-28 20:21:22 Calculating atom density for C
+T00 ERR ... 2024-8-30 5:16:34 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH
 

 
 

@@ -3180,7 +3178,8 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:23 Calculating atom density for S
+T00 ERR ... 2024-8-30 5:16:34 Setup Initial Guess using: atom
+T00 ERR ... 2024-8-30 5:16:34 Calculating atom density for C
 

 
 

@@ -3189,7 +3188,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:24 Calculating atom density for H
+T00 ERR ... 2024-8-30 5:16:35 Calculating atom density for S
 

 
 

@@ -3198,10 +3197,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:24 STARTING SCF cycle
-T00 ERR ...  --------------------------------------------------------------------------
-T00 ERR ...
-T00 ERR ... 2024-8-28 20:21:24 Iteration 1 of 100
+T00 ERR ... 2024-8-30 5:16:36 Calculating atom density for H
 

 
 

@@ -3210,20 +3206,10 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:24 Total Energy -550.085568308
-T00 ERR ... 2024-8-28 20:21:24 DIIs error 0.199813686901
-T00 ERR ... 2024-8-28 20:21:24 Delta Etot 0
+T00 ERR ... 2024-8-30 5:16:36 STARTING SCF cycle
+T00 ERR ...  --------------------------------------------------------------------------
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:21:24 Iteration 2 of 100
-

-
-

-

-

-

-
-
-T00 ERR ... 2024-8-28 20:21:24 Total Energy -550.149966224
+T00 ERR ... 2024-8-30 5:16:36 Iteration 1 of 100
 

 

 

@@ -3232,10 +3218,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:24 DIIs error 0.1259487816
-T00 ERR ... 2024-8-28 20:21:24 Delta Etot -0.064397916437
+T00 ERR ... 2024-8-30 5:16:36 Total Energy -550.085568308
+T00 ERR ... 2024-8-30 5:16:36 DIIs error 0.199813686901
+T00 ERR ... 2024-8-30 5:16:36 Delta Etot 0
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:21:24 Iteration 3 of 100
+T00 ERR ... 2024-8-30 5:16:36 Iteration 2 of 100
 

 
 

@@ -3244,11 +3231,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:25 Total Energy -550.183102233
-T00 ERR ... 2024-8-28 20:21:25 DIIs error 0.0830856173014
-T00 ERR ... 2024-8-28 20:21:25 Delta Etot -0.0331360088481
+T00 ERR ... 2024-8-30 5:16:37 Total Energy -550.149966224
+T00 ERR ... 2024-8-30 5:16:37 DIIs error 0.1259487816
+T00 ERR ... 2024-8-30 5:16:37 Delta Etot -0.0643979164372
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:21:25 Iteration 4 of 100
+T00 ERR ... 2024-8-30 5:16:37 Iteration 3 of 100
 

 
 

@@ -3257,11 +3244,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:25 Total Energy -550.248482102
-T00 ERR ... 2024-8-28 20:21:25 DIIs error 0.0178593731331
-T00 ERR ... 2024-8-28 20:21:25 Delta Etot -0.0653798694802
+T00 ERR ... 2024-8-30 5:16:37 Total Energy -550.183102233
+T00 ERR ... 2024-8-30 5:16:37 DIIs error 0.0830856173014
+T00 ERR ... 2024-8-30 5:16:37 Delta Etot -0.0331360088489
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:21:25 Iteration 5 of 100
+T00 ERR ... 2024-8-30 5:16:37 Iteration 4 of 100
 

 
 

@@ -3270,11 +3257,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:25 Total Energy -550.249359132
-T00 ERR ... 2024-8-28 20:21:25 DIIs error 0.0151290032434
-T00 ERR ... 2024-8-28 20:21:25 Delta Etot -0.000877030219158
+T00 ERR ... 2024-8-30 5:16:37 Total Energy -550.248482102
+T00 ERR ... 2024-8-30 5:16:37 DIIs error 0.0178593731331
+T00 ERR ... 2024-8-30 5:16:37 Delta Etot -0.0653798694794
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:21:25 Iteration 6 of 100
+T00 ERR ... 2024-8-30 5:16:37 Iteration 5 of 100
 

 
 

@@ -3283,11 +3270,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:25 Total Energy -550.251505345
-T00 ERR ... 2024-8-28 20:21:25 DIIs error 0.00316902860071
-T00 ERR ... 2024-8-28 20:21:25 Delta Etot -0.00214621286432
+T00 ERR ... 2024-8-30 5:16:37 Total Energy -550.249359132
+T00 ERR ... 2024-8-30 5:16:37 DIIs error 0.0151290032434
+T00 ERR ... 2024-8-30 5:16:37 Delta Etot -0.00087703021893
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:21:25 Iteration 7 of 100
+T00 ERR ... 2024-8-30 5:16:37 Iteration 6 of 100
 

 
 

@@ -3296,11 +3283,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:25 Total Energy -550.251335563
-T00 ERR ... 2024-8-28 20:21:25 DIIs error 0.00439598524422
-T00 ERR ... 2024-8-28 20:21:25 Delta Etot 0.000169782601347
+T00 ERR ... 2024-8-30 5:16:37 Total Energy -550.251505345
+T00 ERR ... 2024-8-30 5:16:37 DIIs error 0.0031690286007
+T00 ERR ... 2024-8-30 5:16:37 Delta Etot -0.00214621286409
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:21:25 Iteration 8 of 100
+T00 ERR ... 2024-8-30 5:16:37 Iteration 7 of 100
 

 
 

@@ -3309,11 +3296,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:25 Total Energy -550.251637988
-T00 ERR ... 2024-8-28 20:21:25 DIIs error 0.000892710694873
-T00 ERR ... 2024-8-28 20:21:25 Delta Etot -0.000302425527934
+T00 ERR ... 2024-8-30 5:16:37 Total Energy -550.251335563
+T00 ERR ... 2024-8-30 5:16:37 DIIs error 0.00439598524421
+T00 ERR ... 2024-8-30 5:16:37 Delta Etot 0.000169782599755
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:21:25 Iteration 9 of 100
+T00 ERR ... 2024-8-30 5:16:37 Iteration 8 of 100
 

 
 

@@ -3322,11 +3309,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:26 Total Energy -550.251646292
-T00 ERR ... 2024-8-28 20:21:26 DIIs error 1.59060069622e-05
-T00 ERR ... 2024-8-28 20:21:26 Delta Etot -8.30334931834e-06
+T00 ERR ... 2024-8-30 5:16:38 Total Energy -550.251637988
+T00 ERR ... 2024-8-30 5:16:38 DIIs error 0.000892710695035
+T00 ERR ... 2024-8-30 5:16:38 Delta Etot -0.000302425525661
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:21:26 Iteration 10 of 100
+T00 ERR ... 2024-8-30 5:16:38 Iteration 9 of 100
 

 
 

@@ -3335,7 +3322,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:26 Total Energy -550.251646294
+T00 ERR ... 2024-8-30 5:16:38 Total Energy -550.251646292
+T00 ERR ... 2024-8-30 5:16:38 DIIs error 1.59060069651e-05
+T00 ERR ... 2024-8-30 5:16:38 Delta Etot -8.30334874991e-06
+T00 ERR ...
+T00 ERR ... 2024-8-30 5:16:38 Iteration 10 of 100
 

 
 

@@ -3344,10 +3335,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:26 DIIs error 9.32906563274e-06
-T00 ERR ... 2024-8-28 20:21:26 Delta Etot -2.0467041395e-09
+T00 ERR ... 2024-8-30 5:16:38 Total Energy -550.251646294
+T00 ERR ... 2024-8-30 5:16:38 DIIs error 9.32906564053e-06
+T00 ERR ... 2024-8-30 5:16:38 Delta Etot -2.04795469472e-09
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:21:26 Iteration 11 of 100
+T00 ERR ... 2024-8-30 5:16:38 Iteration 11 of 100
 

 
 

@@ -3356,11 +3348,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:26 Total Energy -550.251646294
-T00 ERR ... 2024-8-28 20:21:26 DIIs error 3.19171037327e-06
-T00 ERR ... 2024-8-28 20:21:26 Delta Etot -7.31915861252e-10
+T00 ERR ... 2024-8-30 5:16:38 Total Energy -550.251646294
+T00 ERR ... 2024-8-30 5:16:38 DIIs error 3.19171037895e-06
+T00 ERR ... 2024-8-30 5:16:38 Delta Etot -7.31233740225e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:21:26 Iteration 12 of 100
+T00 ERR ... 2024-8-30 5:16:38 Iteration 12 of 100
 

 
 

@@ -3369,11 +3361,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:26 Total Energy -550.251646295
-T00 ERR ... 2024-8-28 20:21:26 DIIs error 3.41304247752e-07
-T00 ERR ... 2024-8-28 20:21:26 Delta Etot -1.21190169011e-10
+T00 ERR ... 2024-8-30 5:16:38 Total Energy -550.251646295
+T00 ERR ... 2024-8-30 5:16:38 DIIs error 3.41304245193e-07
+T00 ERR ... 2024-8-30 5:16:38 Delta Etot -1.22099663713e-10
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:21:26 Iteration 13 of 100
+T00 ERR ... 2024-8-30 5:16:38 Iteration 13 of 100
 

 
 

@@ -3382,11 +3374,11 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:26 Total Energy -550.251646295
-T00 ERR ... 2024-8-28 20:21:26 DIIs error 2.12495320497e-07
-T00 ERR ... 2024-8-28 20:21:26 Delta Etot -4.32009983342e-12
+T00 ERR ... 2024-8-30 5:16:38 Total Energy -550.251646295
+T00 ERR ... 2024-8-30 5:16:38 DIIs error 2.12495319801e-07
+T00 ERR ... 2024-8-30 5:16:38 Delta Etot -4.32009983342e-12
 T00 ERR ...
-T00 ERR ... 2024-8-28 20:21:26 Iteration 14 of 100
+T00 ERR ... 2024-8-30 5:16:38 Iteration 14 of 100
 

 
 

@@ -3395,13 +3387,13 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:26 Total Energy -550.251646295
-T00 ERR ... 2024-8-28 20:21:26 DIIs error 2.27911771742e-08
-T00 ERR ... 2024-8-28 20:21:26 Delta Etot -2.27373675443e-13
-T00 ERR ... 2024-8-28 20:21:26 Total Energy has converged to -2.27373675e-13[Ha] after 14 iterations. DIIS error is converged up to 2.27911772e-08
-T00 ERR ... 2024-8-28 20:21:26 Final Single Point Energy -550.251646295 Ha
-T00 ERR ... 2024-8-28 20:21:26 Final Local Exc contribution -36.714180508 Ha
-T00 ERR ... 2024-8-28 20:21:26 Final Non Local Ex contribution -11.5452624665 Ha
+T00 ERR ... 2024-8-30 5:16:39 Total Energy -550.251646295
+T00 ERR ... 2024-8-30 5:16:39 DIIs error 2.27911824138e-08
+T00 ERR ... 2024-8-30 5:16:39 Delta Etot -9.09494701773e-13
+T00 ERR ... 2024-8-30 5:16:39 Total Energy has converged to -9.09494702e-13[Ha] after 14 iterations. DIIS error is converged up to 2.27911824e-08
+T00 ERR ... 2024-8-30 5:16:39 Final Single Point Energy -550.251646295 Ha
+T00 ERR ... 2024-8-30 5:16:39 Final Local Exc contribution -36.714180508 Ha
+T00 ERR ... 2024-8-30 5:16:39 Final Non Local Ex contribution -11.5452624665 Ha
 T00 ERR ...   Orbital energies:
 T00 ERR ...   index occupation energy(Hartree)
 T00 ERR ...      0      2   -88.9723078261
@@ -3461,17 +3453,17 @@ 
QMMM Calculations
-

-

-

-
-
-T00 ERR ... 2024-8-28 20:21:26 Loaded DFT Basis Set 3-21G
-T00 ERR ... 2024-8-28 20:21:26 Filled DFT Basis of size 57
-T00 ERR ... 2024-8-28 20:21:26 Loaded Auxbasis Set aux-def2-svp
-T00 ERR ... 2024-8-28 20:21:26 Filled Auxbasis of size 310
-T00 ERR ... 2024-8-28 20:21:26 Calculating Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-30 5:16:39 DFT data was created by xtp
+T00 ERR ... 2024-8-30 5:16:39 Loaded DFT Basis Set 3-21G
+T00 ERR ... 2024-8-30 5:16:39 Filled DFT Basis of size 57
+T00 ERR ... 2024-8-30 5:16:39 Loaded Auxbasis Set aux-def2-svp
+T00 ERR ... 2024-8-30 5:16:39 Filled Auxbasis of size 310
+T00 ERR ... 2024-8-30 5:16:39 Calculating Mmn_beta (3-center-repulsion x orbitals)
 

 

 

@@ -3520,7 +3504,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:27 Calculated Mmn_beta (3-center-repulsion x orbitals)
+T00 ERR ... 2024-8-30 5:16:39 Calculated Mmn_beta (3-center-repulsion x orbitals)
 

 

 

@@ -3529,7 +3513,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:27 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
+T00 ERR ... 2024-8-30 5:16:39 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH
 

 
 

@@ -3538,10 +3522,10 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:27 Set hybrid exchange factor: 0.25
-T00 ERR ... 2024-8-28 20:21:27 Calculated exchange-correlation expectation values
-T00 ERR ... 2024-8-28 20:21:27 Calculated Hartree exchange contribution
-T00 ERR ... 2024-8-28 20:21:27 Scissor shifting DFT energies by: 0 Hrt
+T00 ERR ... 2024-8-30 5:16:39 Set hybrid exchange factor: 0.25
+T00 ERR ... 2024-8-30 5:16:39 Calculated exchange-correlation expectation values
+T00 ERR ... 2024-8-30 5:16:39 Calculated Hartree exchange contribution
+T00 ERR ... 2024-8-30 5:16:39 Scissor shifting DFT energies by: 0 Hrt
 

 
 

@@ -3550,8 +3534,8 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:28 Not converged PQP states are:0
-T00 ERR ... 2024-8-28 20:21:28 Increase the grid search interval
+T00 ERR ... 2024-8-30 5:16:40 Not converged PQP states are:0
+T00 ERR ... 2024-8-30 5:16:40 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
@@ -3619,8 +3603,8 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:28 Calculated offdiagonal part of Sigma
-T00 ERR ... 2024-8-28 20:21:28 Full quasiparticle Hamiltonian
+T00 ERR ... 2024-8-30 5:16:40 Calculated offdiagonal part of Sigma
+T00 ERR ... 2024-8-30 5:16:40 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
@@ -3679,8 +3663,8 @@ 
QMMM Calculations
@@ -3689,12 +3673,12 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:28 Setup Full triplet hamiltonian
-T00 ERR ... 2024-8-28 20:21:28 Davidson Solver using 4 threads.
-T00 ERR ... 2024-8-28 20:21:28 Tolerance : 0.0001
-T00 ERR ... 2024-8-28 20:21:28 DPR Correction
-T00 ERR ... 2024-8-28 20:21:28 Matrix size : 1540x1540
-T00 ERR ... 2024-8-28 20:21:28 iter     Search Space    Norm
+T00 ERR ... 2024-8-30 5:16:40 Setup Full triplet hamiltonian
+T00 ERR ... 2024-8-30 5:16:40 Davidson Solver using 4 threads.
+T00 ERR ... 2024-8-30 5:16:40 Tolerance : 0.0001
+T00 ERR ... 2024-8-30 5:16:40 DPR Correction
+T00 ERR ... 2024-8-30 5:16:40 Matrix size : 1540x1540
+T00 ERR ... 2024-8-30 5:16:40 iter      Search Space    Norm
 

 

 

@@ -3703,7 +3687,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:28    0          200         7.96e-02         0.00% converged
+T00 ERR ... 2024-8-30 5:16:40    0          200          7.96e-02         0.00% converged
 

 

 

@@ -3712,7 +3696,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:28    1          310         1.04e-02         0.00% converged
+T00 ERR ... 2024-8-30 5:16:41    1          310          1.04e-02         0.00% converged
 

 
 

@@ -3721,7 +3705,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:29    2          420         6.95e-04        46.00% converged
+T00 ERR ... 2024-8-30 5:16:42    2          420          6.95e-04        46.00% converged
 

 
 

@@ -3730,12 +3714,12 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:31    3          482         5.87e-05        100.00% converged
-T00 ERR ... 2024-8-28 20:21:31 Davidson converged after 3 iterations.
-T00 ERR ... 2024-8-28 20:21:31-----------------------------------
-T00 ERR ... 2024-8-28 20:21:31- Davidson ran for 3.157941045secs.
-T00 ERR ... 2024-8-28 20:21:31-----------------------------------
-T00 ERR ... 2024-8-28 20:21:31 Solved BSE for triplets
+T00 ERR ... 2024-8-30 5:16:43    3          482          5.87e-05        100.00% converged
+T00 ERR ... 2024-8-30 5:16:43 Davidson converged after 3 iterations.
+T00 ERR ... 2024-8-30 5:16:43-----------------------------------
+T00 ERR ... 2024-8-30 5:16:43- Davidson ran for 3.205699223secs.
+T00 ERR ... 2024-8-30 5:16:43-----------------------------------
+T00 ERR ... 2024-8-30 5:16:43 Solved BSE for triplets
 

 
 

@@ -3748,31 +3732,31 @@ 
QMMM Calculations
@@ -4012,7 +3996,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:31    0          200         2.29e-01         0.00% converged
+T00 ERR ... 2024-8-30 5:16:44    0          200          2.29e-01         0.00% converged
 

 
 

@@ -4021,7 +4005,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:32    1          310         1.38e-02         0.00% converged
+T00 ERR ... 2024-8-30 5:16:44    1          310          1.38e-02         0.00% converged
 

 
 

@@ -4030,7 +4014,7 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:33    2          420         8.44e-04        47.00% converged
+T00 ERR ... 2024-8-30 5:16:45    2          420          8.44e-04        47.00% converged
 

 
 

@@ -4039,12 +4023,12 @@ 
QMMM Calculations
 
 
-T00 ERR ... 2024-8-28 20:21:34    3          480         5.81e-05        100.00% converged
-T00 ERR ... 2024-8-28 20:21:34 Davidson converged after 3 iterations.
-T00 ERR ... 2024-8-28 20:21:34-----------------------------------
-T00 ERR ... 2024-8-28 20:21:34- Davidson ran for 3.514213924secs.
-T00 ERR ... 2024-8-28 20:21:34-----------------------------------
-T00 ERR ... 2024-8-28 20:21:35 Solved BSE for singlets
+T00 ERR ... 2024-8-30 5:16:47    3          480          5.81e-05        100.00% converged
+T00 ERR ... 2024-8-30 5:16:47 Davidson converged after 3 iterations.
+T00 ERR ... 2024-8-30 5:16:47-----------------------------------
+T00 ERR ... 2024-8-30 5:16:47- Davidson ran for 3.499790825secs.
+T00 ERR ... 2024-8-30 5:16:47-----------------------------------
+T00 ERR ... 2024-8-30 5:16:47 Solved BSE for singlets
 

 
 

@@ -4054,35 +4038,35 @@ 
QMMM Calculations
 
 T00 ERR ...   ====== singlet energies (eV) ======
-T00 ERR ...   S =    1 Omega = +6.277221403723 eV  lamdba = +197.54 nm <FT> = +12.4903 <K_x> = +0.6283 <K_d> = -6.8413
+T00 ERR ...   S =    1 Omega = +6.277221403724 eV  lamdba = +197.54 nm <FT> = +12.4903 <K_x> = +0.6283 <K_d> = -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 ...            HOMO-1   -> LUMO+0    : 86.0%
 T00 ERR ...
-T00 ERR ...   S =    2 Omega = +6.462618815467 eV  lamdba = +191.87 nm <FT> = +12.6537 <K_x> = +1.1601 <K_d> = -7.3512
+T00 ERR ...   S =    2 Omega = +6.462618815466 eV  lamdba = +191.87 nm <FT> = +12.6537 <K_x> = +1.1601 <K_d> = -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 ...            HOMO-0   -> LUMO+0    : 95.1%
 T00 ERR ...
-T00 ERR ...   S =    3 Omega = +7.602964057434 eV  lamdba = +163.09 nm <FT> = +13.7960 <K_x> = +0.3267 <K_d> = -6.5198
+T00 ERR ...   S =    3 Omega = +7.602964057431 eV  lamdba = +163.09 nm <FT> = +13.7960 <K_x> = +0.3267 <K_d> = -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   -> LUMO+1    : 66.1%
 T00 ERR ...
-T00 ERR ...   S =    4 Omega = +7.686029367839 eV  lamdba = +161.33 nm <FT> = +14.0718 <K_x> = +0.3739 <K_d> = -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 = +7.686029367837 eV  lamdba = +161.33 nm <FT> = +14.0718 <K_x> = +0.3739 <K_d> = -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   -> LUMO+1    : 67.4%
 T00 ERR ...
-T00 ERR ...   S =    5 Omega = +8.213989300136 eV  lamdba = +150.96 nm <FT> = +14.5502 <K_x> = +0.5077 <K_d> = -6.8440
+T00 ERR ...   S =    5 Omega = +8.213989300135 eV  lamdba = +150.96 nm <FT> = +14.5502 <K_x> = +0.5077 <K_d> = -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   -> LUMO+0    : 95.6%
 T00 ERR ...
-T00 ERR ...   S =    6 Omega = +8.428089555983 eV  lamdba = +147.13 nm <FT> = +14.6174 <K_x> = +1.0261 <K_d> = -7.2154
+T00 ERR ...   S =    6 Omega = +8.428089555985 eV  lamdba = +147.13 nm <FT> = +14.6174 <K_x> = +1.0261 <K_d> = -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   -> LUMO+2    : 53.9%
 T00 ERR ...
-T00 ERR ...   S =    7 Omega = +8.639968781550 eV  lamdba = +143.52 nm <FT> = +14.6430 <K_x> = +0.8884 <K_d> = -6.8914
+T00 ERR ...   S =    7 Omega = +8.639968781552 eV  lamdba = +143.52 nm <FT> = +14.6430 <K_x> = +0.8884 <K_d> = -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   -> LUMO+2    : 63.4%
 T00 ERR ...
-T00 ERR ...   S =    8 Omega = +8.950120029684 eV  lamdba = +138.55 nm <FT> = +14.9652 <K_x> = +0.3384 <K_d> = -6.3535
+T00 ERR ...   S =    8 Omega = +8.950120029683 eV  lamdba = +138.55 nm <FT> = +14.9652 <K_x> = +0.3384 <K_d> = -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   -> LUMO+3    : 72.1%
 T00 ERR ...
@@ -4090,20 +4074,20 @@ 
QMMM Calculations
-

-

-

-
-
 T00 ERR ...
-T00 ERR ...   S =   29 Omega = +12.369737882802 eV  lamdba = +100.24 nm <FT> = +18.4381 <K_x> = +0.3373 <K_d> = -6.4057
+T00 ERR ...   S =   29 Omega = +12.369737882799 eV  lamdba = +100.24 nm <FT> = +18.4381 <K_x> = +0.3373 <K_d> = -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 = +12.443950433078 eV  lamdba = +99.65 nm <FT> = +18.1232 <K_x> = +0.3008 <K_d> = -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 ...   S =   30 Omega = +12.443950433077 eV  lamdba = +99.65 nm <FT> = +18.1232 <K_x> = +0.3008 <K_d> = -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 ...
-T00 ERR ...   S =   31 Omega = +12.548577041961 eV  lamdba = +98.82 nm <FT> = +19.0420 <K_x> = +0.2881 <K_d> = -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 = +12.548577041962 eV  lamdba = +98.82 nm <FT> = +19.0420 <K_x> = +0.2881 <K_d> = -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   -> LUMO+2    : 60.3%
 T00 ERR ...
-T00 ERR ...   S =   32 Omega = +12.976553297251 eV  lamdba = +95.56 nm <FT> = +18.9763 <K_x> = +0.5347 <K_d> = -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 <FT> = +18.9763 <K_x> = +0.5347 <K_d> = -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 <FT> = +19.0327 <K_x> = +0.9571 <K_d> = -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 <FT> = +19.0327 <K_x> = +0.9571 <K_d> = -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 <FT> = +19.3090 <K_x> = +0.3481 <K_d> = -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   -> LUMO+3    : 54.4%
 T00 ERR ...
 T00 ERR ...   S =   35 Omega = +13.560399064694 eV  lamdba = +91.44 nm <FT> = +19.5229 <K_x> = +0.1776 <K_d> = -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   -> LUMO+0    : 58.2%
 T00 ERR ...
 T00 ERR ...   S =   36 Omega = +13.599049754539 eV  lamdba = +91.18 nm <FT> = +19.7704 <K_x> = +0.3681 <K_d> = -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 ...            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   -> LUMO+8    : 97.8%
 T00 ERR ...
 T00 ERR ...   S =   37 Omega = +13.606935903296 eV  lamdba = +91.13 nm <FT> = +19.3205 <K_x> = +0.4711 <K_d> = -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 ...            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 = +13.693115966000 eV  lamdba = +90.56 nm <FT> = +19.4279 <K_x> = +0.6066 <K_d> = -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 ...            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   -> LUMO+3    : 66.3%
 T00 ERR ...
 T00 ERR ...   S =   39 Omega = +13.706534777518 eV  lamdba = +90.47 nm <FT> = +19.7431 <K_x> = +0.4844 <K_d> = -6.5209
-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 ...            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 <FT> = +19.3568 <K_x> = +0.2959 <K_d> = -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 ...
-T00 ERR ...   S =   41 Omega = +13.959330130470 eV  lamdba = +88.83 nm <FT> = +19.8859 <K_x> = +0.2090 <K_d> = -6.1355
+T00 ERR ...   S =   41 Omega = +13.959330130471 eV  lamdba = +88.83 nm <FT> = +19.8859 <K_x> = +0.2090 <K_d> = -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   -> LUMO+8    : 76.2%
 T00 ERR ...
 T00 ERR ...   S =   42 Omega = +14.137623956323 eV  lamdba = +87.71 nm <FT> = +20.0551 <K_x> = +0.5871 <K_d> = -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   -> LUMO+4    : 65.5%
 T00 ERR ...
-T00 ERR ...   S =   43 Omega = +14.263535336240 eV  lamdba = +86.93 nm <FT> = +20.1826 <K_x> = +0.7262 <K_d> = -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 ...   S =   43 Omega = +14.263535336241 eV  lamdba = +86.93 nm <FT> = +20.1826 <K_x> = +0.7262 <K_d> = -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   -> LUMO+4    : 62.0%
 T00 ERR ...
 T00 ERR ...   S =   44 Omega = +14.426650670780 eV  lamdba = +85.95 nm <FT> = +20.4878 <K_x> = +0.9303 <K_d> = -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   -> LUMO+3    : 60.6%
 T00 ERR ...
-T00 ERR ...   S =   45 Omega = +14.592853690428 eV  lamdba = +84.97 nm <FT> = +20.8169 <K_x> = +0.3343 <K_d> = -6.5583
+T00 ERR ...   S =   45 Omega = +14.592853690429 eV  lamdba = +84.97 nm <FT> = +20.8169 <K_x> = +0.3343 <K_d> = -6.5583
 T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0202 dy = +0.0146 dz = -0.0140 |d|^2 = +0.0008 f = +0.0003
 T00 ERR ...            HOMO-9   -> LUMO+0    : 74.4%
 T00 ERR ...
 T00 ERR ...   S =   46 Omega = +14.691717588702 eV  lamdba = +84.40 nm <FT> = +19.9718 <K_x> = +0.2324 <K_d> = -5.5125
-T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0618 dy = -0.2486 dz = -0.0979 |d|^2 = +0.0752 f = +0.0271
+T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0618 dy = +0.2486 dz = +0.0979 |d|^2 = +0.0752 f = +0.0271
 T00 ERR ...            HOMO-2   -> LUMO+6    : 78.2%
 T00 ERR ...
 T00 ERR ...   S =   47 Omega = +14.864091648669 eV  lamdba = +83.42 nm <FT> = +20.7752 <K_x> = +0.6354 <K_d> = -6.5465
@@ -4242,7 +4218,7 @@ 
QMMM Calculations
diff --git a/xtp-tutorials/QMMM_LAMMPS.ipynb b/xtp-tutorials/QMMM_LAMMPS.ipynb
index 5a6d1fd88..76d60f9c5 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": "2024-08-28T20:19:47.035304Z",
-     "iopub.status.busy": "2024-08-28T20:19:47.035119Z",
-     "iopub.status.idle": "2024-08-28T20:19:47.164981Z",
-     "shell.execute_reply": "2024-08-28T20:19:47.164326Z"
+     "iopub.execute_input": "2024-08-30T05:14:58.421676Z",
+     "iopub.status.busy": "2024-08-30T05:14:58.421474Z",
+     "iopub.status.idle": "2024-08-30T05:14:58.552414Z",
+     "shell.execute_reply": "2024-08-30T05:14:58.551726Z"
     }
    },
    "outputs": [
@@ -61,7 +61,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Runs excitation/charge transport tools\r\n",
       "\r\n",
@@ -117,10 +117,10 @@
    "execution_count": 2,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:19:47.168341Z",
-     "iopub.status.busy": "2024-08-28T20:19:47.168131Z",
-     "iopub.status.idle": "2024-08-28T20:19:47.278716Z",
-     "shell.execute_reply": "2024-08-28T20:19:47.278040Z"
+     "iopub.execute_input": "2024-08-30T05:14:58.556288Z",
+     "iopub.status.busy": "2024-08-30T05:14:58.556061Z",
+     "iopub.status.idle": "2024-08-30T05:14:58.667217Z",
+     "shell.execute_reply": "2024-08-30T05:14:58.666623Z"
     }
    },
    "outputs": [],
@@ -141,10 +141,10 @@
    "execution_count": 3,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:19:47.281624Z",
-     "iopub.status.busy": "2024-08-28T20:19:47.281239Z",
-     "iopub.status.idle": "2024-08-28T20:19:49.830373Z",
-     "shell.execute_reply": "2024-08-28T20:19:49.829695Z"
+     "iopub.execute_input": "2024-08-30T05:14:58.670658Z",
+     "iopub.status.busy": "2024-08-30T05:14:58.670191Z",
+     "iopub.status.idle": "2024-08-30T05:15:01.296333Z",
+     "shell.execute_reply": "2024-08-30T05:15:01.295689Z"
     }
    },
    "outputs": [],
@@ -173,10 +173,10 @@
    "execution_count": 4,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:19:49.833580Z",
-     "iopub.status.busy": "2024-08-28T20:19:49.833188Z",
-     "iopub.status.idle": "2024-08-28T20:19:51.049525Z",
-     "shell.execute_reply": "2024-08-28T20:19:51.048990Z"
+     "iopub.execute_input": "2024-08-30T05:15:01.299872Z",
+     "iopub.status.busy": "2024-08-30T05:15:01.299460Z",
+     "iopub.status.idle": "2024-08-30T05:15:02.520502Z",
+     "shell.execute_reply": "2024-08-30T05:15:02.519870Z"
     }
    },
    "outputs": [
@@ -191,7 +191,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... mapchecker\r\n",
@@ -264,10 +264,10 @@
    "execution_count": 5,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:19:51.052351Z",
-     "iopub.status.busy": "2024-08-28T20:19:51.052142Z",
-     "iopub.status.idle": "2024-08-28T20:19:51.178030Z",
-     "shell.execute_reply": "2024-08-28T20:19:51.177538Z"
+     "iopub.execute_input": "2024-08-30T05:15:02.523587Z",
+     "iopub.status.busy": "2024-08-30T05:15:02.523368Z",
+     "iopub.status.idle": "2024-08-30T05:15:02.650481Z",
+     "shell.execute_reply": "2024-08-30T05:15:02.649844Z"
     }
    },
    "outputs": [
@@ -296,10 +296,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:19:51.180495Z",
-     "iopub.status.busy": "2024-08-28T20:19:51.180294Z",
-     "iopub.status.idle": "2024-08-28T20:19:53.261889Z",
-     "shell.execute_reply": "2024-08-28T20:19:53.261308Z"
+     "iopub.execute_input": "2024-08-30T05:15:02.653467Z",
+     "iopub.status.busy": "2024-08-30T05:15:02.653091Z",
+     "iopub.status.idle": "2024-08-30T05:15:04.801255Z",
+     "shell.execute_reply": "2024-08-30T05:15:04.800575Z"
     }
    },
    "outputs": [
@@ -314,7 +314,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... neighborlist\r\n",
@@ -328,7 +328,13 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      ".... \r\n",
+      ".... \r\n"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
       "... neighborlist\r\n",
       " Using 1 threads\r\n",
       "Evaluating 1000 segments for neighborlist. \r\n",
@@ -336,7 +342,7 @@
       " ... ... Evaluating \r\n",
       "0%   10   20   30   40   50   60   70   80   90   100%\r\n",
       "|----|----|----|----|----|----|----|----|----|----|\r\n",
-      "**"
+      "****"
      ]
     },
     {
@@ -364,7 +370,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "******"
+      "*******"
      ]
     },
     {
@@ -378,14 +384,14 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "*********"
+      "************"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      "*************\r\n",
+      "*******\r\n",
       "\r\n"
      ]
     },
@@ -415,10 +421,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:19:53.264704Z",
-     "iopub.status.busy": "2024-08-28T20:19:53.264516Z",
-     "iopub.status.idle": "2024-08-28T20:19:54.889479Z",
-     "shell.execute_reply": "2024-08-28T20:19:54.888903Z"
+     "iopub.execute_input": "2024-08-30T05:15:04.804682Z",
+     "iopub.status.busy": "2024-08-30T05:15:04.804272Z",
+     "iopub.status.idle": "2024-08-30T05:15:06.462051Z",
+     "shell.execute_reply": "2024-08-30T05:15:06.461400Z"
     }
    },
    "outputs": [
@@ -433,7 +439,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... einternal\r\n",
@@ -481,10 +487,10 @@
    "execution_count": 8,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:19:54.892092Z",
-     "iopub.status.busy": "2024-08-28T20:19:54.891889Z",
-     "iopub.status.idle": "2024-08-28T20:19:55.813891Z",
-     "shell.execute_reply": "2024-08-28T20:19:55.813253Z"
+     "iopub.execute_input": "2024-08-30T05:15:06.465160Z",
+     "iopub.status.busy": "2024-08-30T05:15:06.464958Z",
+     "iopub.status.idle": "2024-08-30T05:15:07.425201Z",
+     "shell.execute_reply": "2024-08-30T05:15:07.424587Z"
     }
    },
    "outputs": [
@@ -499,7 +505,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -572,10 +578,10 @@
    "execution_count": 9,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:19:55.817274Z",
-     "iopub.status.busy": "2024-08-28T20:19:55.817066Z",
-     "iopub.status.idle": "2024-08-28T20:19:56.380513Z",
-     "shell.execute_reply": "2024-08-28T20:19:56.379868Z"
+     "iopub.execute_input": "2024-08-30T05:15:07.428492Z",
+     "iopub.status.busy": "2024-08-30T05:15:07.428251Z",
+     "iopub.status.idle": "2024-08-30T05:15:07.996640Z",
+     "shell.execute_reply": "2024-08-30T05:15:07.995954Z"
     }
    },
    "outputs": [],
@@ -599,10 +605,10 @@
    "execution_count": 10,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:19:56.383720Z",
-     "iopub.status.busy": "2024-08-28T20:19:56.383231Z",
-     "iopub.status.idle": "2024-08-28T20:20:00.079891Z",
-     "shell.execute_reply": "2024-08-28T20:20:00.079199Z"
+     "iopub.execute_input": "2024-08-30T05:15:08.000109Z",
+     "iopub.status.busy": "2024-08-30T05:15:07.999623Z",
+     "iopub.status.idle": "2024-08-30T05:15:11.779706Z",
+     "shell.execute_reply": "2024-08-30T05:15:11.779023Z"
     }
    },
    "outputs": [
@@ -617,7 +623,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -667,18 +673,8 @@
       "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 ... 2024-8-28 20:19:57 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb\r\n",
-      "T00 ERR ... 2024-8-28 20:19:57 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-8-28 20:19:57 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:57 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-8-28 20:19:57 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:57 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:57 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 ... 2024-8-28 20:19:57 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:57 Writing checkpoint to checkpoint_iter_1.hdf5"
+      "T00 ERR ... 2024-8-30 5:15:9 Writing jobtopology to MMMM/frame_10000/job_0_thiophene_0:n/regions.pdb\r\n",
+      "T00 ERR ... 2024-8-30 5:15:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. "
      ]
     },
     {
@@ -686,6 +682,16 @@
      "output_type": "stream",
      "text": [
       "\r\n",
+      "T00 ERR ... 2024-8-30 5:15:9 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-8-30 5:15:9 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:15:9 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:15:9 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-30 5:15:9 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 ... 2024-8-30 5:15:9 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:15:9 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",
@@ -693,37 +699,22 @@
       "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 ... 2024-8-28 20:19:57 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n",
-      "T00 ERR ... 2024-8-28 20:19:57 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-8-28 20:19:57 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:57 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-8-28 20:19:57 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:57 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:57 CG: #iterations: 7, estimated error: 2.932571714e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:15:9 Writing jobtopology to MMMM/frame_10000/job_1_thiophene_0:e/regions.pdb\r\n",
+      "T00 ERR ... 2024-8-30 5:15:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-8-30 5:15:9 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-8-30 5:15:9 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:15:9 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:15:9 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-30 5:15:9 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 ... 2024-8-28 20:19:57 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:57 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-8-30 5:15:9 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:15:9 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",
-      "T00 ERR ... Next job: ID = 2\r\n",
-      "T00 ERR ...  Regions created\r\n",
-      "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= 1\r\n",
-      "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14\r\n",
-      "T00 ERR ... 2024-8-28 20:19:57 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n",
-      "T00 ERR ... 2024-8-28 20:19:57 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-8-28 20:19:57 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:57 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-8-28 20:19:57 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:57 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:57 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 ... 2024-8-28 20:19:57 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:57 Writing checkpoint to checkpoint_iter_1.hdf5"
+      "T00 ERR ... Next job: ID = 2"
      ]
     },
     {
@@ -731,6 +722,21 @@
      "output_type": "stream",
      "text": [
       "\r\n",
+      "T00 ERR ...  Regions created\r\n",
+      "T00 ERR ... Id: 0 type: polarregion size: 2 charge[e]= 1\r\n",
+      "T00 ERR ... Id: 1 type: staticregion size: 81 charge[e]= -1.781907955e-14\r\n",
+      "T00 ERR ... 2024-8-30 5:15:9 Writing jobtopology to MMMM/frame_10000/job_2_thiophene_0:h/regions.pdb\r\n",
+      "T00 ERR ... 2024-8-30 5:15:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-8-30 5:15:9 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-8-30 5:15:9 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:15:9 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:15:9 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-30 5:15:9 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 ... 2024-8-30 5:15:9 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:15:9 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",
@@ -738,18 +744,25 @@
       "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 ... 2024-8-28 20:19:57 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb\r\n",
-      "T00 ERR ... 2024-8-28 20:19:57 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-8-28 20:19:57 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:57 Evaluating polarregion 0\r\n",
-      "T00 ERR ... 2024-8-28 20:19:57 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:57 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
-      "T00 ERR ... 2024-8-28 20:19:57 CG: #iterations: 5, estimated error: 3.321625188e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:15:9 Writing jobtopology to MMMM/frame_10000/job_3_thiophene_1:n/regions.pdb\r\n",
+      "T00 ERR ... 2024-8-30 5:15:9 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-8-30 5:15:9 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-8-30 5:15:9 Evaluating polarregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:15:9 Evaluating interaction between polarregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:15:9 Starting Solving for classical polarization with 54 degrees of freedom.\r\n",
+      "T00 ERR ... 2024-8-30 5:15:9 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 ... 2024-8-28 20:19:57 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:19:57 Writing checkpoint to checkpoint_iter_1.hdf5\r\n",
+      "T00 ERR ... 2024-8-30 5:15:9 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:15:9 Writing checkpoint to checkpoint_iter_1.hdf5"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job"
@@ -799,7 +812,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -860,10 +873,10 @@
    "execution_count": 11,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:20:00.083294Z",
-     "iopub.status.busy": "2024-08-28T20:20:00.082832Z",
-     "iopub.status.idle": "2024-08-28T20:20:01.382896Z",
-     "shell.execute_reply": "2024-08-28T20:20:01.382338Z"
+     "iopub.execute_input": "2024-08-30T05:15:11.782952Z",
+     "iopub.status.busy": "2024-08-30T05:15:11.782723Z",
+     "iopub.status.idle": "2024-08-30T05:15:13.091644Z",
+     "shell.execute_reply": "2024-08-30T05:15:13.091004Z"
     }
    },
    "outputs": [
@@ -878,7 +891,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_run, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eanalyze\r\n",
@@ -950,10 +963,10 @@
    "execution_count": 12,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:20:01.385805Z",
-     "iopub.status.busy": "2024-08-28T20:20:01.385614Z",
-     "iopub.status.idle": "2024-08-28T20:20:01.496786Z",
-     "shell.execute_reply": "2024-08-28T20:20:01.496273Z"
+     "iopub.execute_input": "2024-08-30T05:15:13.095033Z",
+     "iopub.status.busy": "2024-08-30T05:15:13.094568Z",
+     "iopub.status.idle": "2024-08-30T05:15:13.206654Z",
+     "shell.execute_reply": "2024-08-30T05:15:13.206010Z"
     }
    },
    "outputs": [
@@ -987,10 +1000,10 @@
    "execution_count": 13,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:20:01.499842Z",
-     "iopub.status.busy": "2024-08-28T20:20:01.499345Z",
-     "iopub.status.idle": "2024-08-28T20:20:01.609976Z",
-     "shell.execute_reply": "2024-08-28T20:20:01.609272Z"
+     "iopub.execute_input": "2024-08-30T05:15:13.209886Z",
+     "iopub.status.busy": "2024-08-30T05:15:13.209642Z",
+     "iopub.status.idle": "2024-08-30T05:15:13.321442Z",
+     "shell.execute_reply": "2024-08-30T05:15:13.320805Z"
     }
    },
    "outputs": [
@@ -1040,10 +1053,10 @@
    "execution_count": 14,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:20:01.614067Z",
-     "iopub.status.busy": "2024-08-28T20:20:01.613010Z",
-     "iopub.status.idle": "2024-08-28T20:20:02.801547Z",
-     "shell.execute_reply": "2024-08-28T20:20:02.800904Z"
+     "iopub.execute_input": "2024-08-30T05:15:13.324950Z",
+     "iopub.status.busy": "2024-08-30T05:15:13.324731Z",
+     "iopub.status.idle": "2024-08-30T05:15:14.520502Z",
+     "shell.execute_reply": "2024-08-30T05:15:14.519782Z"
     }
    },
    "outputs": [
@@ -1058,7 +1071,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -1115,10 +1128,10 @@
    "execution_count": 15,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:20:02.804875Z",
-     "iopub.status.busy": "2024-08-28T20:20:02.804690Z",
-     "iopub.status.idle": "2024-08-28T20:20:25.470581Z",
-     "shell.execute_reply": "2024-08-28T20:20:25.470004Z"
+     "iopub.execute_input": "2024-08-30T05:15:14.523770Z",
+     "iopub.status.busy": "2024-08-30T05:15:14.523557Z",
+     "iopub.status.idle": "2024-08-30T05:15:37.303541Z",
+     "shell.execute_reply": "2024-08-30T05:15:37.302917Z"
     }
    },
    "outputs": [
@@ -1133,7 +1146,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... eqm\r\n",
@@ -1173,7 +1186,7 @@
      "text": [
       "\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2024-8-28 20:20:3 Evaluating site 0\r\n",
+      "T00 ERR ... 2024-8-30 5:15:15 Evaluating site 0\r\n",
       "T00 ERR ... Running DFT"
      ]
     },
@@ -1199,8 +1212,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:20:11 Calculated Densities at Numerical Grid, Number of electrons is -6.77704e-08\r\n",
-      "T00 ERR ... 2024-8-28 20:20:11 Calculating ESP at CHELPG grid points"
+      "T00 ERR ... 2024-8-30 5:15:22 Calculated Densities at Numerical Grid, Number of electrons is 6.77704e-08\r\n",
+      "T00 ERR ... 2024-8-30 5:15:22 Calculating ESP at CHELPG grid points"
      ]
     },
     {
@@ -1208,22 +1221,29 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:20:14 Netcharge constrained to 0\r\n",
-      "T00 ERR ...  Sum of fitted charges: 9.71445e-16\r\n",
+      "T00 ERR ... 2024-8-30 5:15:26 Netcharge constrained to -0\r\n",
+      "T00 ERR ...  Sum of fitted charges: -9.57567e-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",
-      "\t\t dx = +0.6800 dy = -0.1553 dz = +0.2850 |d|^2 = +0.5678\r\n",
+      "\t\t dx = -0.6800 dy = +0.1553 dz = -0.2850 |d|^2 = +0.5678\r\n",
       "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",
+      "\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 ... 2024-8-28 20:20:14 Finished evaluating site 0\r\n",
-      "T00 ERR ... Saving data to molecule_0.orb\r\n",
+      "T00 ERR ... 2024-8-30 5:15:26 Finished evaluating site 0\r\n",
+      "T00 ERR ... Saving data to molecule_0.orb"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
       "T00 ERR ... Reporting job results\r\n",
       "\r\n",
       "T00 ERR ... Requesting next job\r\n",
       "T00 ERR ... Next job: ID = 1\r\n",
-      "T00 ERR ... 2024-8-28 20:20:14 Evaluating site 1\r\n",
+      "T00 ERR ... 2024-8-30 5:15:26 Evaluating site 1\r\n",
       "T00 ERR ... Running DFT"
      ]
     },
@@ -1249,8 +1269,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:20:22 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n",
-      "T00 ERR ... 2024-8-28 20:20:22 Calculating ESP at CHELPG grid points"
+      "T00 ERR ... 2024-8-30 5:15:33 Calculated Densities at Numerical Grid, Number of electrons is -2.77407e-08\r\n",
+      "T00 ERR ... 2024-8-30 5:15:33 Calculating ESP at CHELPG grid points"
      ]
     },
     {
@@ -1258,8 +1278,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:20:25 Netcharge constrained to 0\r\n",
-      "T00 ERR ...  Sum of fitted charges: 7.63278e-16\r\n",
+      "T00 ERR ... 2024-8-30 5:15:37 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",
@@ -1267,7 +1287,7 @@
       "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 ... 2024-8-28 20:20:25 Finished evaluating site 1\r\n",
+      "T00 ERR ... 2024-8-30 5:15:37 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",
@@ -1332,10 +1352,10 @@
    "execution_count": 16,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:20:25.473994Z",
-     "iopub.status.busy": "2024-08-28T20:20:25.473790Z",
-     "iopub.status.idle": "2024-08-28T20:20:27.727286Z",
-     "shell.execute_reply": "2024-08-28T20:20:27.726718Z"
+     "iopub.execute_input": "2024-08-30T05:15:37.307404Z",
+     "iopub.status.busy": "2024-08-30T05:15:37.306911Z",
+     "iopub.status.idle": "2024-08-30T05:15:39.591857Z",
+     "shell.execute_reply": "2024-08-30T05:15:39.591302Z"
     }
    },
    "outputs": [
@@ -1350,7 +1370,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1399,10 +1419,10 @@
    "execution_count": 17,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:20:27.730804Z",
-     "iopub.status.busy": "2024-08-28T20:20:27.730449Z",
-     "iopub.status.idle": "2024-08-28T20:20:28.160598Z",
-     "shell.execute_reply": "2024-08-28T20:20:28.159927Z"
+     "iopub.execute_input": "2024-08-30T05:15:39.595495Z",
+     "iopub.status.busy": "2024-08-30T05:15:39.594927Z",
+     "iopub.status.idle": "2024-08-30T05:15:40.027375Z",
+     "shell.execute_reply": "2024-08-30T05:15:40.026763Z"
     }
    },
    "outputs": [],
@@ -1423,10 +1443,10 @@
    "execution_count": 18,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:20:28.163553Z",
-     "iopub.status.busy": "2024-08-28T20:20:28.163346Z",
-     "iopub.status.idle": "2024-08-28T20:21:03.857146Z",
-     "shell.execute_reply": "2024-08-28T20:21:03.856603Z"
+     "iopub.execute_input": "2024-08-30T05:15:40.030805Z",
+     "iopub.status.busy": "2024-08-30T05:15:40.030561Z",
+     "iopub.status.idle": "2024-08-30T05:16:15.878986Z",
+     "shell.execute_reply": "2024-08-30T05:16:15.878352Z"
     }
    },
    "outputs": [
@@ -1441,7 +1461,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1470,14 +1490,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "MST ERR Registered 90067 jobs."
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
+      "MST ERR Registered 90067 jobs.\r\n",
       "T00 ERR ... Requesting next job"
      ]
     },
@@ -1495,7 +1508,7 @@
      "text": [
       "\r\n",
       "T00 ERR ... Next job: ID = 0=> [ 0%] \r\n",
-      "T00 ERR ... 2024-8-28 20:20:36 Evaluating pair 0 [0:1] out of 90067\r\n",
+      "T00 ERR ... 2024-8-30 5:15:48 Evaluating pair 0 [0:1] out of 90067\r\n",
       "T00 ERR ... Running DFT"
      ]
     },
@@ -1523,7 +1536,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:20:55 Finished evaluating pair 0:1\r\n",
+      "T00 ERR ... 2024-8-30 5:16:7 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",
@@ -1580,10 +1593,10 @@
    "execution_count": 19,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:21:03.860275Z",
-     "iopub.status.busy": "2024-08-28T20:21:03.859902Z",
-     "iopub.status.idle": "2024-08-28T20:21:06.863123Z",
-     "shell.execute_reply": "2024-08-28T20:21:06.862461Z"
+     "iopub.execute_input": "2024-08-30T05:16:15.882334Z",
+     "iopub.status.busy": "2024-08-30T05:16:15.881656Z",
+     "iopub.status.idle": "2024-08-30T05:16:18.965871Z",
+     "shell.execute_reply": "2024-08-30T05:16:18.965265Z"
     }
    },
    "outputs": [
@@ -1598,7 +1611,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... iqm\r\n",
@@ -1661,10 +1674,10 @@
    "execution_count": 20,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:21:06.866126Z",
-     "iopub.status.busy": "2024-08-28T20:21:06.865716Z",
-     "iopub.status.idle": "2024-08-28T20:21:06.976462Z",
-     "shell.execute_reply": "2024-08-28T20:21:06.975904Z"
+     "iopub.execute_input": "2024-08-30T05:16:18.969130Z",
+     "iopub.status.busy": "2024-08-30T05:16:18.968723Z",
+     "iopub.status.idle": "2024-08-30T05:16:19.080117Z",
+     "shell.execute_reply": "2024-08-30T05:16:19.079549Z"
     }
    },
    "outputs": [
@@ -1734,10 +1747,10 @@
    "execution_count": 21,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:21:06.979403Z",
-     "iopub.status.busy": "2024-08-28T20:21:06.978884Z",
-     "iopub.status.idle": "2024-08-28T20:21:07.088885Z",
-     "shell.execute_reply": "2024-08-28T20:21:07.088338Z"
+     "iopub.execute_input": "2024-08-30T05:16:19.083185Z",
+     "iopub.status.busy": "2024-08-30T05:16:19.082985Z",
+     "iopub.status.idle": "2024-08-30T05:16:19.195185Z",
+     "shell.execute_reply": "2024-08-30T05:16:19.194450Z"
     }
    },
    "outputs": [
@@ -1789,10 +1802,10 @@
    "execution_count": 22,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:21:07.091308Z",
-     "iopub.status.busy": "2024-08-28T20:21:07.091114Z",
-     "iopub.status.idle": "2024-08-28T20:21:35.368666Z",
-     "shell.execute_reply": "2024-08-28T20:21:35.368146Z"
+     "iopub.execute_input": "2024-08-30T05:16:19.198244Z",
+     "iopub.status.busy": "2024-08-30T05:16:19.198023Z",
+     "iopub.status.idle": "2024-08-30T05:16:47.596499Z",
+     "shell.execute_reply": "2024-08-30T05:16:47.595786Z"
     }
    },
    "outputs": [
@@ -1807,7 +1820,7 @@
       "please read and cite: https://doi.org/10.21105/joss.06864\r\n",
       "and submit bugs to https://github.com/votca/votca/issues\r\n",
       "\r\n",
-      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_parallel, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing calculator\r\n",
       "... qmmm\r\n",
@@ -1825,13 +1838,7 @@
      "name": "stdout",
      "output_type": "stream",
      "text": [
-      ".... \r\n"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
+      ".... \r\n",
       "... qmmm \r\n",
       "MST ERR Job file = 'qmmm.jobs', cache size =  8\r\n",
       "MST ERR Initialize jobs from qmmm.jobs\r\n",
@@ -1844,14 +1851,14 @@
       "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 ... 2024-8-28 20:21:7 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n",
-      "T00 ERR ... 2024-8-28 20:21:7 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-8-28 20:21:7 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-8-28 20:21:7 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-28 20:21:7 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:16:19 Writing jobtopology to QMMM/frame_10000/job_0_vacuum/regions.pdb\r\n",
+      "T00 ERR ... 2024-8-30 5:16:19 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-8-30 5:16:19 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-8-30 5:16:19 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:16:19 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-28 20:21:7 Using 4 threads\r\n",
-      "T00 ERR ... 2024-8-28 20:21:7 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-30 5:16:19 Using 4 threads\r\n",
+      "T00 ERR ... 2024-8-30 5:16:19 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",
@@ -1862,12 +1869,12 @@
       "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 ... 2024-8-28 20:21:7 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
-      "T00 ERR ... 2024-8-28 20:21:7 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
-      "T00 ERR ... 2024-8-28 20:21:7 Total number of electrons: 44\r\n",
-      "T00 ERR ... 2024-8-28 20:21:7 Smallest value of AOOverlap matrix is 0.00446806\r\n",
-      "T00 ERR ... 2024-8-28 20:21:7 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:21:7 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-30 5:16:19 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
+      "T00 ERR ... 2024-8-30 5:16:19 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
+      "T00 ERR ... 2024-8-30 5:16:19 Total number of electrons: 44\r\n",
+      "T00 ERR ... 2024-8-30 5:16:19 Smallest value of AOOverlap matrix is 0.00446806\r\n",
+      "T00 ERR ... 2024-8-30 5:16:19 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:16:19 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",
@@ -1884,10 +1891,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:7 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-28 20:21:7 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:21:7 Nuclear Repulsion Energy is 206.268375\r\n",
-      "T00 ERR ... 2024-8-28 20:21:7 Using hybrid functional with alpha=0.25"
+      "T00 ERR ... 2024-8-30 5:16:20 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-30 5:16:20 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:16:20 Nuclear Repulsion Energy is 206.268375\r\n",
+      "T00 ERR ... 2024-8-30 5:16:20 Using hybrid functional with alpha=0.25"
      ]
     },
     {
@@ -1895,9 +1902,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:7 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-8-28 20:21:7 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-28 20:21:7 Calculating atom density for C"
+      "T00 ERR ... 2024-8-30 5:16:20 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
+      "T00 ERR ... 2024-8-30 5:16:20 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-30 5:16:20 Calculating atom density for C"
      ]
     },
     {
@@ -1905,7 +1912,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:9 Calculating atom density for S"
+      "T00 ERR ... 2024-8-30 5:16:21 Calculating atom density for S"
      ]
     },
     {
@@ -1913,7 +1920,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:10 Calculating atom density for H"
+      "T00 ERR ... 2024-8-30 5:16:22 Calculating atom density for H"
      ]
     },
     {
@@ -1921,10 +1928,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:10 STARTING SCF cycle\r\n",
+      "T00 ERR ... 2024-8-30 5:16:22 STARTING SCF cycle\r\n",
       "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:21:10 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-30 5:16:22 Iteration 1 of 100"
      ]
     },
     {
@@ -1932,11 +1939,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:10 Total Energy -550.081600252\r\n",
-      "T00 ERR ... 2024-8-28 20:21:10 DIIs error 0.200026975238\r\n",
-      "T00 ERR ... 2024-8-28 20:21:10 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-30 5:16:22 Total Energy -550.081600252\r\n",
+      "T00 ERR ... 2024-8-30 5:16:22 DIIs error 0.200026975238\r\n",
+      "T00 ERR ... 2024-8-30 5:16:22 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:21:10 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-30 5:16:22 Iteration 2 of 100"
      ]
     },
     {
@@ -1944,11 +1951,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:10 Total Energy -550.145805792\r\n",
-      "T00 ERR ... 2024-8-28 20:21:10 DIIs error 0.125909450063\r\n",
-      "T00 ERR ... 2024-8-28 20:21:10 Delta Etot -0.0642055404953\r\n",
+      "T00 ERR ... 2024-8-30 5:16:22 Total Energy -550.145805792\r\n",
+      "T00 ERR ... 2024-8-30 5:16:22 DIIs error 0.125909450063\r\n",
+      "T00 ERR ... 2024-8-30 5:16:22 Delta Etot -0.0642055404942\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:21:10 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-30 5:16:22 Iteration 3 of 100"
      ]
     },
     {
@@ -1956,11 +1963,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:10 Total Energy -550.17882103\r\n",
-      "T00 ERR ... 2024-8-28 20:21:10 DIIs error 0.0831559035579\r\n",
-      "T00 ERR ... 2024-8-28 20:21:10 Delta Etot -0.0330152382001\r\n",
+      "T00 ERR ... 2024-8-30 5:16:23 Total Energy -550.17882103\r\n",
+      "T00 ERR ... 2024-8-30 5:16:23 DIIs error 0.0831559035579\r\n",
+      "T00 ERR ... 2024-8-30 5:16:23 Delta Etot -0.0330152382007\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:21:10 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-30 5:16:23 Iteration 4 of 100"
      ]
     },
     {
@@ -1968,11 +1975,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:11 Total Energy -550.244109338\r\n",
-      "T00 ERR ... 2024-8-28 20:21:11 DIIs error 0.0176318536782\r\n",
-      "T00 ERR ... 2024-8-28 20:21:11 Delta Etot -0.0652883080855\r\n",
+      "T00 ERR ... 2024-8-30 5:16:23 Total Energy -550.244109338\r\n",
+      "T00 ERR ... 2024-8-30 5:16:23 DIIs error 0.0176318536782\r\n",
+      "T00 ERR ... 2024-8-30 5:16:23 Delta Etot -0.0652883080841\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:21:11 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-30 5:16:23 Iteration 5 of 100"
      ]
     },
     {
@@ -1980,11 +1987,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:11 Total Energy -550.244947894\r\n",
-      "T00 ERR ... 2024-8-28 20:21:11 DIIs error 0.014988914191\r\n",
-      "T00 ERR ... 2024-8-28 20:21:11 Delta Etot -0.000838555585574\r\n",
+      "T00 ERR ... 2024-8-30 5:16:23 Total Energy -550.244947894\r\n",
+      "T00 ERR ... 2024-8-30 5:16:23 DIIs error 0.014988914191\r\n",
+      "T00 ERR ... 2024-8-30 5:16:23 Delta Etot -0.000838555588302\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:21:11 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-30 5:16:23 Iteration 6 of 100"
      ]
     },
     {
@@ -1992,11 +1999,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:11 Total Energy -550.247082976\r\n",
-      "T00 ERR ... 2024-8-28 20:21:11 DIIs error 0.00309252747749\r\n",
-      "T00 ERR ... 2024-8-28 20:21:11 Delta Etot -0.00213508168281\r\n",
+      "T00 ERR ... 2024-8-30 5:16:23 Total Energy -550.247082976\r\n",
+      "T00 ERR ... 2024-8-30 5:16:23 DIIs error 0.00309252747763\r\n",
+      "T00 ERR ... 2024-8-30 5:16:23 Delta Etot -0.00213508168281\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:21:11 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-30 5:16:23 Iteration 7 of 100"
      ]
     },
     {
@@ -2004,11 +2011,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:11 Total Energy -550.246906584\r\n",
-      "T00 ERR ... 2024-8-28 20:21:11 DIIs error 0.00444659224067\r\n",
-      "T00 ERR ... 2024-8-28 20:21:11 Delta Etot 0.000176391446985\r\n",
+      "T00 ERR ... 2024-8-30 5:16:23 Total Energy -550.246906584\r\n",
+      "T00 ERR ... 2024-8-30 5:16:23 DIIs error 0.00444659224075\r\n",
+      "T00 ERR ... 2024-8-30 5:16:23 Delta Etot 0.000176391448576\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:21:11 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-30 5:16:23 Iteration 8 of 100"
      ]
     },
     {
@@ -2016,11 +2023,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:11 Total Energy -550.247215354\r\n",
-      "T00 ERR ... 2024-8-28 20:21:11 DIIs error 0.000901969580208\r\n",
-      "T00 ERR ... 2024-8-28 20:21:11 Delta Etot -0.000308769824187\r\n",
+      "T00 ERR ... 2024-8-30 5:16:23 Total Energy -550.247215354\r\n",
+      "T00 ERR ... 2024-8-30 5:16:23 DIIs error 0.000901969581108\r\n",
+      "T00 ERR ... 2024-8-30 5:16:23 Delta Etot -0.000308769826802\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:21:11 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-30 5:16:23 Iteration 9 of 100"
      ]
     },
     {
@@ -2028,11 +2035,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:11 Total Energy -550.247224135\r\n",
-      "T00 ERR ... 2024-8-28 20:21:11 DIIs error 1.66359412062e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:21:11 Delta Etot -8.78082744293e-06\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 Total Energy -550.247224135\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 DIIs error 1.66359411721e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 Delta Etot -8.78082380495e-06\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:21:11 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-30 5:16:24 Iteration 10 of 100"
      ]
     },
     {
@@ -2040,11 +2047,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 Total Energy -550.247224137\r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 DIIs error 7.44816655506e-06\r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 Delta Etot -2.13947259908e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 Total Energy -550.247224137\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 DIIs error 7.44816652135e-06\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 Delta Etot -2.14015472011e-09\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-30 5:16:24 Iteration 11 of 100"
      ]
     },
     {
@@ -2052,11 +2059,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 Total Energy -550.247224137\r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 DIIs error 4.09973587008e-06\r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 Delta Etot -3.83806764148e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 Total Energy -550.247224137\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 DIIs error 4.09973587594e-06\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 Delta Etot -3.84602572012e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 Iteration 12 of 100"
+      "T00 ERR ... 2024-8-30 5:16:24 Iteration 12 of 100"
      ]
     },
     {
@@ -2064,11 +2071,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 Total Energy -550.247224138\r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 DIIs error 3.5798384803e-07\r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 Delta Etot -1.76100911631e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 Total Energy -550.247224138\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 DIIs error 3.57983846056e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 Delta Etot -1.75759851118e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 Iteration 13 of 100"
+      "T00 ERR ... 2024-8-30 5:16:24 Iteration 13 of 100"
      ]
     },
     {
@@ -2076,11 +2083,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 Total Energy -550.247224138\r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 DIIs error 3.53011646235e-07\r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 Delta Etot -3.06954461848e-12\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 Total Energy -550.247224138\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 DIIs error 3.53011648449e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 Delta Etot -3.52429196937e-12\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 Iteration 14 of 100"
+      "T00 ERR ... 2024-8-30 5:16:24 Iteration 14 of 100"
      ]
     },
     {
@@ -2088,13 +2095,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 Total Energy -550.247224138\r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 DIIs error 1.91539339494e-08\r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 Delta Etot 6.8212102633e-13\r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 Total Energy has converged to 6.82121026e-13[Ha] after 14 iterations. DIIS error is converged up to 1.91539339e-08\r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 Final Single Point Energy -550.247224138 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 Final Local Exc contribution -36.7123112404 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 Final Non Local Ex contribution -11.544596585 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 Total Energy -550.247224138\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 DIIs error 1.915393501e-08\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 Delta Etot -4.54747350886e-13\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 Total Energy has converged to -4.54747351e-13[Ha] after 14 iterations. DIIS error is converged up to 1.9153935e-08\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 Final Single Point Energy -550.247224138 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 Final Local Exc contribution -36.7123112404 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 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",
@@ -2154,17 +2161,17 @@
       "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 ... 2024-8-28 20:21:12 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=-0.198030594211\r\n",
       "\t\t dy=0.0453257610922\r\n",
       "\t\t dz=-0.0833289023722\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 DFT calculation took 4.919761798 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 RPA level range [0:56]\r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 GW  level range [0:56]\r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 BSE level range occ[0:21]  virt[22:56]\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 DFT calculation took 5.032061341 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 RPA level range [0:56]\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 GW  level range [0:56]\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 BSE level range occ[0:21]  virt[22:56]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 BSE Hamiltonian has size 1540x1540\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 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",
@@ -2179,9 +2186,9 @@
       "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 ... 2024-8-28 20:21:12 Using 4 threads\r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 Using 4 threads\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 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",
@@ -2191,7 +2198,12 @@
       "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 ... 2024-8-28 20:21:12 DFT data was created by xtp"
+      "T00 ERR ... 2024-8-30 5:16:24 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 Filled DFT Basis of size 57\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 Filled Auxbasis of size 310\r\n",
+      "T00 ERR ... 2024-8-30 5:16:24 Calculating Mmn_beta (3-center-repulsion x orbitals)  "
      ]
     },
     {
@@ -2199,11 +2211,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 Filled DFT Basis of size 57\r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 Filled Auxbasis of size 310\r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 Calculating Mmn_beta (3-center-repulsion x orbitals)  "
+      "T00 ERR ... 2024-8-30 5:16:25 Calculated Mmn_beta (3-center-repulsion x orbitals)  "
      ]
     },
     {
@@ -2211,7 +2219,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 Calculated Mmn_beta (3-center-repulsion x orbitals)  "
+      "T00 ERR ... 2024-8-30 5:16:25 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -2219,7 +2227,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:12 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-8-30 5:16:25 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-8-30 5:16:25 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-8-30 5:16:25 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-8-30 5:16:25 Scissor shifting DFT energies by: 0 Hrt"
      ]
     },
     {
@@ -2227,19 +2238,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:13 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-8-28 20:21:13 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-8-28 20:21:13 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-8-28 20:21:13 Scissor shifting DFT energies by: 0 Hrt"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:14 Not converged PQP states are:0\r\n",
-      "T00 ERR ... 2024-8-28 20:21:14 Increase the grid search interval\r\n",
+      "T00 ERR ... 2024-8-30 5:16:26 Not converged PQP states are:0\r\n",
+      "T00 ERR ... 2024-8-30 5:16:26 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",
@@ -2298,9 +2298,16 @@
       "T00 ERR ...   Level =   53 DFT = +1.4354 VXC = -0.3729 S-X = -0.1223 S-C = -0.2214 GWA = +1.4646\r\n",
       "T00 ERR ...   Level =   54 DFT = +1.6255 VXC = -0.3926 S-X = -0.1272 S-C = -0.0030 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 ... 2024-8-28 20:21:14 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-8-28 20:21:14 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ...   Level =   56 DFT = +1.9754 VXC = -0.3803 S-X = -0.1060 S-C = -0.0467 GWA = +2.2030"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
+      "T00 ERR ... 2024-8-30 5:16:26 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-8-30 5:16:26 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",
@@ -2359,8 +2366,8 @@
       "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 ... 2024-8-28 20:21:14 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-8-28 20:21:14 GW calculation took 1.186310013 seconds."
+      "T00 ERR ... 2024-8-30 5:16:26 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-30 5:16:26 GW calculation took 1.125880147 seconds."
      ]
     },
     {
@@ -2368,12 +2375,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:14 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:21:14 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2024-8-28 20:21:14 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-28 20:21:14 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-28 20:21:14 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2024-8-28 20:21:14 iter\tSearch Space\tNorm"
+      "T00 ERR ... 2024-8-30 5:16:26 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:16:26 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2024-8-30 5:16:26 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-30 5:16:26 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-30 5:16:26 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2024-8-30 5:16:26 iter\tSearch Space\tNorm"
      ]
     },
     {
@@ -2381,7 +2388,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:14    0          200 \t 7.58e-02 \t  0.00% converged"
+      "T00 ERR ... 2024-8-30 5:16:26    0          200 \t 7.58e-02 \t  0.00% converged"
      ]
     },
     {
@@ -2389,7 +2396,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:14    1          310 \t 1.05e-02 \t  0.00% converged"
+      "T00 ERR ... 2024-8-30 5:16:27    1          310 \t 1.05e-02 \t  0.00% converged"
      ]
     },
     {
@@ -2397,7 +2404,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:15    2          420 \t 7.07e-04 \t 47.00% converged"
+      "T00 ERR ... 2024-8-30 5:16:27    2          420 \t 7.07e-04 \t 47.00% converged"
      ]
     },
     {
@@ -2405,12 +2412,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:17    3          479 \t 5.76e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:21:17 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-28 20:21:17-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:21:17- Davidson ran for 3.076348912secs.\r\n",
-      "T00 ERR ... 2024-8-28 20:21:17-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:21:17 Solved BSE for triplets "
+      "T00 ERR ... 2024-8-30 5:16:29    3          479 \t 5.76e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:16:29 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-30 5:16:29-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:16:29- Davidson ran for 3.061254775secs.\r\n",
+      "T00 ERR ... 2024-8-30 5:16:29-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:16:29 Solved BSE for triplets "
      ]
     },
     {
@@ -2422,10 +2429,10 @@
       "T00 ERR ...   T =    1 Omega = +3.800521430792 eV  lamdba = +326.27 nm  = +12.4571  = -8.6566\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 94.9%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    2 Omega = +4.694966966170 eV  lamdba = +264.11 nm  = +12.1025  = -7.4075\r\n",
+      "T00 ERR ...   T =    2 Omega = +4.694966966171 eV  lamdba = +264.11 nm  = +12.1025  = -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  = +14.0290  = -7.9549\r\n",
+      "T00 ERR ...   T =    3 Omega = +6.074096141470 eV  lamdba = +204.15 nm  = +14.0290  = -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  = +14.1721  = -7.5209\r\n",
@@ -2440,16 +2447,16 @@
       "T00 ERR ...   T =    7 Omega = +7.692529905131 eV  lamdba = +161.20 nm  = +14.5810  = -6.8884\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 97.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +8.360415744465 eV  lamdba = +148.32 nm  = +14.8864  = -6.5260\r\n",
+      "T00 ERR ...   T =    8 Omega = +8.360415744466 eV  lamdba = +148.32 nm  = +14.8864  = -6.5260\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+3    : 66.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    9 Omega = +8.709150954950 eV  lamdba = +142.38 nm  = +15.7033  = -6.9942\r\n",
+      "T00 ERR ...   T =    9 Omega = +8.709150954951 eV  lamdba = +142.38 nm  = +15.7033  = -6.9942\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+0    : 89.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   10 Omega = +8.808130418322 eV  lamdba = +140.78 nm  = +15.2710  = -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  = +15.7347  = -6.8729\r\n",
+      "T00 ERR ...   T =   11 Omega = +8.861820701811 eV  lamdba = +139.93 nm  = +15.7347  = -6.8729\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+4    : 81.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   12 Omega = +8.931777080494 eV  lamdba = +138.83 nm  = +16.9653  = -8.0335\r\n",
@@ -2499,7 +2506,7 @@
       "T00 ERR ...   T =   28 Omega = +11.466213322394 eV  lamdba = +108.14 nm  = +18.8876  = -7.4213\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+3    : 57.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   29 Omega = +11.658865574140 eV  lamdba = +106.36 nm  = +20.0757  = -8.4168\r\n",
+      "T00 ERR ...   T =   29 Omega = +11.658865574139 eV  lamdba = +106.36 nm  = +20.0757  = -8.4168\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   30 Omega = +11.691983352295 eV  lamdba = +106.06 nm  = +18.9088  = -7.2168\r\n",
       "T00 ERR ...    \r\n",
@@ -2518,15 +2525,15 @@
       "T00 ERR ...   T =   36 Omega = +12.569565764215 eV  lamdba = +98.65 nm  = +19.4324  = -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  = +19.4992  = -6.8341\r\n",
+      "T00 ERR ...   T =   37 Omega = +12.665145910553 eV  lamdba = +97.91 nm  = +19.4992  = -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  = +20.3321  = -7.5762\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   39 Omega = +13.039484787729 eV  lamdba = +95.10 nm  = +19.6598  = -6.6203\r\n",
+      "T00 ERR ...   T =   39 Omega = +13.039484787731 eV  lamdba = +95.10 nm  = +19.6598  = -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  = +19.2979  = -6.1950\r\n",
+      "T00 ERR ...   T =   40 Omega = +13.102947112630 eV  lamdba = +94.64 nm  = +19.2979  = -6.1950\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+3    : 52.5%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   41 Omega = +13.193096834035 eV  lamdba = +93.99 nm  = +20.5828  = -7.3897\r\n",
@@ -2538,13 +2545,13 @@
       "T00 ERR ...   T =   43 Omega = +13.496670493638 eV  lamdba = +91.87 nm  = +19.4551  = -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  = +19.5368  = -5.9516\r\n",
+      "T00 ERR ...   T =   44 Omega = +13.585237418378 eV  lamdba = +91.28 nm  = +19.5368  = -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  = +20.6014  = -6.8551\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+4    : 57.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   46 Omega = +14.031498383430 eV  lamdba = +88.37 nm  = +20.7774  = -6.7459\r\n",
+      "T00 ERR ...   T =   46 Omega = +14.031498383431 eV  lamdba = +88.37 nm  = +20.7774  = -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  = +20.4159  = -6.3421\r\n",
@@ -2560,13 +2567,13 @@
       "T00 ERR ...   T =   51 Omega = +14.626321544761 eV  lamdba = +84.78 nm  = +20.3931  = -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  = +20.5914  = -5.8585\r\n",
+      "T00 ERR ...   T =   52 Omega = +14.732968968494 eV  lamdba = +84.16 nm  = +20.5914  = -5.8585\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   53 Omega = +14.750761346687 eV  lamdba = +84.06 nm  = +20.7041  = -5.9533\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   54 Omega = +14.797809421462 eV  lamdba = +83.80 nm  = +21.2423  = -6.4445\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   55 Omega = +14.977989879892 eV  lamdba = +82.79 nm  = +21.3991  = -6.4211\r\n",
+      "T00 ERR ...   T =   55 Omega = +14.977989879891 eV  lamdba = +82.79 nm  = +21.3991  = -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  = +21.7466  = -6.7131\r\n",
@@ -2574,7 +2581,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   57 Omega = +15.218372685490 eV  lamdba = +81.48 nm  = +21.1969  = -5.9785\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   58 Omega = +15.285725753537 eV  lamdba = +81.12 nm  = +21.4282  = -6.1425\r\n",
+      "T00 ERR ...   T =   58 Omega = +15.285725753536 eV  lamdba = +81.12 nm  = +21.4282  = -6.1425\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+9    : 62.6%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   59 Omega = +15.501427404868 eV  lamdba = +79.99 nm  = +22.1254  = -6.6240\r\n",
@@ -2583,16 +2590,16 @@
       "T00 ERR ...   T =   60 Omega = +15.528998248808 eV  lamdba = +79.85 nm  = +21.1314  = -5.6024\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+6    : 72.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   61 Omega = +15.663952593306 eV  lamdba = +79.16 nm  = +21.7980  = -6.1341\r\n",
+      "T00 ERR ...   T =   61 Omega = +15.663952593307 eV  lamdba = +79.16 nm  = +21.7980  = -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  = +21.7923  = -6.0493\r\n",
+      "T00 ERR ...   T =   62 Omega = +15.742997432178 eV  lamdba = +78.77 nm  = +21.7923  = -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  = +21.8317  = -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  = +22.8397  = -6.9447\r\n",
+      "T00 ERR ...   T =   64 Omega = +15.895014330043 eV  lamdba = +78.01 nm  = +22.8397  = -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  = +22.6676  = -6.6984\r\n",
@@ -2601,40 +2608,40 @@
       "T00 ERR ...   T =   66 Omega = +16.213130126459 eV  lamdba = +76.48 nm  = +22.9353  = -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  = +22.5044  = -6.1610\r\n",
+      "T00 ERR ...   T =   67 Omega = +16.343398782913 eV  lamdba = +75.87 nm  = +22.5044  = -6.1610\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+7    : 63.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   68 Omega = +16.371486940924 eV  lamdba = +75.74 nm  = +23.0796  = -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  = +22.1840  = -5.5961\r\n",
+      "T00 ERR ...   T =   69 Omega = +16.587978914075 eV  lamdba = +74.75 nm  = +22.1840  = -5.5961\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+6    : 63.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   70 Omega = +16.608064052573 eV  lamdba = +74.66 nm  = +24.1053  = -7.4973\r\n",
+      "T00 ERR ...   T =   70 Omega = +16.608064052575 eV  lamdba = +74.66 nm  = +24.1053  = -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  = +23.1231  = -6.4988\r\n",
       "T00 ERR ...            HOMO-8   -> LUMO+1    : 87.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   72 Omega = +17.063848558634 eV  lamdba = +72.67 nm  = +24.0548  = -6.9910\r\n",
+      "T00 ERR ...   T =   72 Omega = +17.063848558635 eV  lamdba = +72.67 nm  = +24.0548  = -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  = +23.6659  = -6.5839\r\n",
+      "T00 ERR ...   T =   73 Omega = +17.081968649525 eV  lamdba = +72.59 nm  = +23.6659  = -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  = +23.6413  = -6.5010\r\n",
+      "T00 ERR ...   T =   74 Omega = +17.140387510645 eV  lamdba = +72.34 nm  = +23.6413  = -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  = +22.7316  = -5.4827\r\n",
       "T00 ERR ...            HOMO-7   -> LUMO+3    : 66.8%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   76 Omega = +17.360232716292 eV  lamdba = +71.43 nm  = +24.3859  = -7.0256\r\n",
+      "T00 ERR ...   T =   76 Omega = +17.360232716293 eV  lamdba = +71.43 nm  = +24.3859  = -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  = +24.0911  = -6.6924\r\n",
+      "T00 ERR ...   T =   77 Omega = +17.398769255095 eV  lamdba = +71.27 nm  = +24.0911  = -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  = +24.6677  = -7.0486\r\n",
+      "T00 ERR ...   T =   78 Omega = +17.619100759617 eV  lamdba = +70.38 nm  = +24.6677  = -7.0486\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   79 Omega = +17.784924527356 eV  lamdba = +69.72 nm  = +24.5688  = -6.7839\r\n",
       "T00 ERR ...    \r\n",
@@ -2653,13 +2660,13 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   85 Omega = +18.406707434042 eV  lamdba = +67.37 nm  = +25.1709  = -6.7642\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   86 Omega = +18.445772781099 eV  lamdba = +67.22 nm  = +25.0497  = -6.6039\r\n",
+      "T00 ERR ...   T =   86 Omega = +18.445772781100 eV  lamdba = +67.22 nm  = +25.0497  = -6.6039\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   87 Omega = +18.562555148603 eV  lamdba = +66.80 nm  = +26.6807  = -8.1182\r\n",
+      "T00 ERR ...   T =   87 Omega = +18.562555148604 eV  lamdba = +66.80 nm  = +26.6807  = -8.1182\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   88 Omega = +18.575007133568 eV  lamdba = +66.76 nm  = +24.8250  = -6.2500\r\n",
+      "T00 ERR ...   T =   88 Omega = +18.575007133569 eV  lamdba = +66.76 nm  = +24.8250  = -6.2500\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   89 Omega = +18.646947170119 eV  lamdba = +66.50 nm  = +25.4932  = -6.8463\r\n",
+      "T00 ERR ...   T =   89 Omega = +18.646947170118 eV  lamdba = +66.50 nm  = +25.4932  = -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  = +25.0036  = -6.0154\r\n",
@@ -2668,41 +2675,33 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   92 Omega = +19.012109497130 eV  lamdba = +65.22 nm  = +25.7439  = -6.7318\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   93 Omega = +19.214954330979 eV  lamdba = +64.53 nm  = +25.8376  = -6.6226\r\n",
+      "T00 ERR ...   T =   93 Omega = +19.214954330978 eV  lamdba = +64.53 nm  = +25.8376  = -6.6226\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+9    : 71.1%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   94 Omega = +19.358225650150 eV  lamdba = +64.06 nm  = +25.4621  = -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  = +26.2338  = -6.7169\r\n",
+      "T00 ERR ...   T =   95 Omega = +19.516935149283 eV  lamdba = +63.53 nm  = +26.2338  = -6.7169\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   96 Omega = +19.559910452613 eV  lamdba = +63.39 nm  = +26.2950  = -6.7351\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   97 Omega = +19.772263980151 eV  lamdba = +62.71 nm  = +25.6089  = -5.8366\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   98 Omega = +19.848681272948 eV  lamdba = +62.47 nm  = +26.8918  = -7.0431\r\n",
+      "T00 ERR ...   T =   98 Omega = +19.848681272949 eV  lamdba = +62.47 nm  = +26.8918  = -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  = +26.1548  = -6.2940\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+12   : 95.9%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =  100 Omega = +20.010629463152 eV  lamdba = +61.97 nm  = +26.9445  = -6.9339\r\n",
+      "T00 ERR ...   T =  100 Omega = +20.010629463153 eV  lamdba = +61.97 nm  = +26.9445  = -6.9339\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+13   : 87.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-8-28 20:21:17 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:21:17 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2024-8-28 20:21:17 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-28 20:21:17 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-28 20:21:17 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2024-8-28 20:21:17 iter\tSearch Space\tNorm"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:17    0          200 \t 2.30e-01 \t  0.00% converged"
+      "T00 ERR ... 2024-8-30 5:16:29 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:16:29 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2024-8-30 5:16:29 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-30 5:16:29 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-30 5:16:29 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2024-8-30 5:16:29 iter\tSearch Space\tNorm"
      ]
     },
     {
@@ -2710,7 +2709,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:18    1          310 \t 1.39e-02 \t  0.00% converged"
+      "T00 ERR ... 2024-8-30 5:16:29    0          200 \t 2.30e-01 \t  0.00% converged"
      ]
     },
     {
@@ -2718,7 +2717,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:19    2          420 \t 8.64e-04 \t 48.00% converged"
+      "T00 ERR ... 2024-8-30 5:16:30    1          310 \t 1.39e-02 \t  0.00% converged"
      ]
     },
     {
@@ -2726,11 +2725,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:20    3          478 \t 6.21e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:21:20 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-28 20:21:20-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:21:20- Davidson ran for 3.397340053secs.\r\n",
-      "T00 ERR ... 2024-8-28 20:21:20-----------------------------------"
+      "T00 ERR ... 2024-8-30 5:16:31    2          420 \t 8.64e-04 \t 48.00% converged"
      ]
     },
     {
@@ -2738,7 +2733,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:20 Solved BSE for singlets "
+      "T00 ERR ... 2024-8-30 5:16:32    3          478 \t 6.21e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:16:32 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-30 5:16:32-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:16:32- Davidson ran for 3.406256161secs.\r\n",
+      "T00 ERR ... 2024-8-30 5:16:32-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:16:32 Solved BSE for singlets "
      ]
     },
     {
@@ -2751,7 +2751,7 @@
       "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 = +6.449245086198 eV  lamdba = +192.27 nm  = +12.6394  = +1.1567  = -7.3469\r\n",
+      "T00 ERR ...   S =    2 Omega = +6.449245086199 eV  lamdba = +192.27 nm  = +12.6394  = +1.1567  = -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",
@@ -2760,15 +2760,15 @@
       "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  = +14.0648  = +0.3745  = -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  = +14.6129  = +0.5051  = -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 = +8.358955903602 eV  lamdba = +148.34 nm  = +14.5446  = +1.0457  = -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 ...   S =    6 Omega = +8.358955903603 eV  lamdba = +148.34 nm  = +14.5446  = +1.0457  = -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  = +14.5648  = +0.8880  = -6.8871\r\n",
@@ -2780,30 +2780,30 @@
       "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  = +15.3334  = +0.1936  = -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 ...            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  = +14.8998  = +0.1243  = -5.7190\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0445 dy = +0.0442 dz = -0.0824 |d|^2 = +0.0107 f = +0.0024\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0445 dy = -0.0442 dz = +0.0824 |d|^2 = +0.0107 f = +0.0024\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+3    : 95.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   11 Omega = +9.598787335889 eV  lamdba = +129.18 nm  = +16.1572  = +0.2711  = -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 ...            HOMO-3   -> LUMO+0    : 91.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   12 Omega = +9.705710728654 eV  lamdba = +127.76 nm  = +16.2787  = +0.3844  = -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 ...   S =   12 Omega = +9.705710728655 eV  lamdba = +127.76 nm  = +16.2787  = +0.3844  = -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 ...            HOMO-4   -> LUMO+0    : 84.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   13 Omega = +9.706714569636 eV  lamdba = +127.75 nm  = +15.7705  = +0.5410  = -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  = +16.4341  = +1.1594  = -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 = +10.345171461640 eV  lamdba = +119.86 nm  = +16.9298  = +0.3284  = -6.9130\r\n",
+      "T00 ERR ...   S =   15 Omega = +10.345171461641 eV  lamdba = +119.86 nm  = +16.9298  = +0.3284  = -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 ...            HOMO-6   -> LUMO+0    : 75.9%\r\n",
       "T00 ERR ... \r\n",
@@ -2812,7 +2812,7 @@
       "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  = +16.6662  = +0.1361  = -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  = +16.3750  = +0.0439  = -5.4577\r\n",
@@ -2824,15 +2824,15 @@
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 86.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   20 Omega = +11.155437435171 eV  lamdba = +111.16 nm  = +16.8796  = +0.1941  = -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 ...            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",
       "T00 ERR ...   S =   21 Omega = +11.354888643565 eV  lamdba = +109.20 nm  = +18.0610  = +0.4008  = -7.1069\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0002 dy = +0.0015 dz = +0.0008 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+2    : 76.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   22 Omega = +11.437094056818 eV  lamdba = +108.42 nm  = +17.2404  = +0.3927  = -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 ...   S =   22 Omega = +11.437094056819 eV  lamdba = +108.42 nm  = +17.2404  = +0.3927  = -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 ...            HOMO-0   -> LUMO+7    : 75.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   23 Omega = +11.638173234495 eV  lamdba = +106.55 nm  = +17.8946  = +0.3355  = -6.5919\r\n",
@@ -2840,15 +2840,15 @@
       "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  = +17.2225  = +0.2548  = -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  = +18.1891  = +0.4068  = -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  = +17.5211  = +0.2257  = -5.7513\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0826 dy = +0.0710 dz = -0.1572 |d|^2 = +0.0366 f = +0.0107\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0826 dy = -0.0710 dz = +0.1572 |d|^2 = +0.0366 f = +0.0107\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+7    : 86.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   27 Omega = +12.032056653076 eV  lamdba = +103.06 nm  = +18.3251  = +0.8029  = -7.0959\r\n",
@@ -2871,10 +2871,10 @@
       "T00 ERR ...            HOMO-6   -> LUMO+2    : 83.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   32 Omega = +13.031157884288 eV  lamdba = +95.16 nm  = +19.0116  = +0.5672  = -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 ...            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  = +19.0341  = +0.2796  = -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 ...            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 = +13.218258725211 eV  lamdba = +93.81 nm  = +19.1141  = +0.9014  = -6.7973\r\n",
@@ -2885,7 +2885,7 @@
       "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  = +19.6582  = +0.3693  = -6.5374\r\n",
+      "T00 ERR ...   S =   36 Omega = +13.490151810183 eV  lamdba = +91.92 nm  = +19.6582  = +0.3693  = -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",
@@ -2898,26 +2898,26 @@
       "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  = +19.8132  = +0.4023  = -6.5191\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1061 dy = -0.0964 dz = +0.1916 |d|^2 = +0.0573 f = +0.0192\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1061 dy = +0.0964 dz = -0.1916 |d|^2 = +0.0573 f = +0.0192\r\n",
       "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  = +19.2527  = +0.3399  = -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 ... \r\n",
-      "T00 ERR ...   S =   41 Omega = +13.838303499684 eV  lamdba = +89.61 nm  = +19.8423  = +0.2382  = -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 ...   S =   41 Omega = +13.838303499686 eV  lamdba = +89.61 nm  = +19.8423  = +0.2382  = -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  = +20.0059  = +0.5217  = -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 ...            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  = +20.1729  = +0.7097  = -6.6528\r\n",
+      "T00 ERR ...   S =   43 Omega = +14.229723389709 eV  lamdba = +87.14 nm  = +20.1729  = +0.7097  = -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 ...            HOMO-4   -> LUMO+4    : 81.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   44 Omega = +14.400741691281 eV  lamdba = +86.11 nm  = +20.3325  = +0.9191  = -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  = +20.3325  = +0.9191  = -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  = +19.8760  = +0.2609  = -5.5396\r\n",
@@ -2925,27 +2925,27 @@
       "T00 ERR ...            HOMO-2   -> LUMO+6    : 76.0%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   46 Omega = +14.644745879643 eV  lamdba = +84.67 nm  = +20.8299  = +0.3044  = -6.4895\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0010 dy = -0.0008 dz = +0.0000 |d|^2 = +0.0000 f = +0.0000\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0010 dy = +0.0008 dz = -0.0000 |d|^2 = +0.0000 f = +0.0000\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+0    : 91.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   47 Omega = +14.764532294447 eV  lamdba = +83.99 nm  = +20.7550  = +0.5193  = -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 = +14.775361319290 eV  lamdba = +83.92 nm  = +20.1449  = +0.3160  = -5.6856\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5553 dy = -0.1314 dz = +0.2306 |d|^2 = +0.3788 f = +0.1371\r\n",
+      "T00 ERR ...   S =   48 Omega = +14.775361319291 eV  lamdba = +83.92 nm  = +20.1449  = +0.3160  = -5.6856\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5553 dy = +0.1314 dz = -0.2306 |d|^2 = +0.3788 f = +0.1371\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+7    : 88.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   49 Omega = +14.806593903102 eV  lamdba = +83.75 nm  = +20.3404  = +0.1638  = -5.6977\r\n",
-      "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 ...            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  = +21.0548  = +0.4280  = -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 ...            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 = +15.192869086358 eV  lamdba = +81.62 nm  = +20.7684  = +0.4073  = -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 ...   S =   51 Omega = +15.192869086357 eV  lamdba = +81.62 nm  = +20.7684  = +0.4073  = -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 = +15.241705283515 eV  lamdba = +81.36 nm  = +20.8551  = +0.4309  = -6.0443\r\n",
@@ -2953,7 +2953,7 @@
       "T00 ERR ...            HOMO-4   -> LUMO+5    : 94.7%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   53 Omega = +15.353381070590 eV  lamdba = +80.76 nm  = +21.3474  = +0.4780  = -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 ...            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  = +21.6996  = +0.2628  = -6.5732\r\n",
@@ -2961,88 +2961,88 @@
       "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  = +21.4245  = +0.8508  = -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 ...            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  = +21.3143  = +0.1649  = -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  = +21.3143  = +0.1649  = -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  = +21.5448  = +0.4577  = -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  = +21.5459  = +0.6456  = -6.3574\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.5748 dy = +0.1298 dz = -0.2398 |d|^2 = +0.4047 f = +0.1570\r\n",
+      "T00 ERR ...   S =   58 Omega = +15.834088721771 eV  lamdba = +78.31 nm  = +21.5459  = +0.6456  = -6.3574\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.5748 dy = -0.1298 dz = +0.2398 |d|^2 = +0.4047 f = +0.1570\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+6    : 70.9%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   59 Omega = +15.979461296499 eV  lamdba = +77.60 nm  = +21.3088  = +0.2473  = -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 ...   S =   59 Omega = +15.979461296500 eV  lamdba = +77.60 nm  = +21.3088  = +0.2473  = -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 ...            HOMO-5   -> LUMO+7    : 90.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   60 Omega = +16.182863123889 eV  lamdba = +76.62 nm  = +22.0596  = +0.7986  = -6.6753\r\n",
+      "T00 ERR ...   S =   60 Omega = +16.182863123890 eV  lamdba = +76.62 nm  = +22.0596  = +0.7986  = -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 = +16.228828115495 eV  lamdba = +76.41 nm  = +22.0371  = +0.3747  = -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 ...            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",
       "T00 ERR ...   S =   62 Omega = +16.245587424441 eV  lamdba = +76.33 nm  = +21.7580  = +0.5016  = -6.0140\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.1817 dy = +0.0432 dz = -0.0771 |d|^2 = +0.0408 f = +0.0163\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+5    : 66.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   63 Omega = +16.278081451858 eV  lamdba = +76.18 nm  = +22.0075  = +0.5924  = -6.3218\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0045 dy = -0.7977 dz = -0.4232 |d|^2 = +0.8154 f = +0.3252\r\n",
+      "T00 ERR ...   S =   63 Omega = +16.278081451859 eV  lamdba = +76.18 nm  = +22.0075  = +0.5924  = -6.3218\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0045 dy = +0.7977 dz = +0.4232 |d|^2 = +0.8154 f = +0.3252\r\n",
       "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  = +22.9054  = +0.4007  = -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 = +16.792823453933 eV  lamdba = +73.84 nm  = +22.2099  = +0.2556  = -5.6726\r\n",
+      "T00 ERR ...   S =   65 Omega = +16.792823453934 eV  lamdba = +73.84 nm  = +22.2099  = +0.2556  = -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 ...            HOMO-6   -> LUMO+6    : 80.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   66 Omega = +16.955386049351 eV  lamdba = +73.13 nm  = +22.6553  = +0.3785  = -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  = +22.7832  = +0.5101  = -6.3193\r\n",
+      "T00 ERR ...   S =   67 Omega = +16.973898716272 eV  lamdba = +73.05 nm  = +22.7832  = +0.5101  = -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  = +23.0521  = +0.4690  = -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  = +23.2221  = +0.9927  = -6.9299\r\n",
+      "T00 ERR ...   S =   69 Omega = +17.284934242965 eV  lamdba = +71.74 nm  = +23.2221  = +0.9927  = -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 ...            HOMO-9   -> LUMO+2    : 72.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   70 Omega = +17.334356736328 eV  lamdba = +71.53 nm  = +23.6184  = +0.2016  = -6.4856\r\n",
+      "T00 ERR ...   S =   70 Omega = +17.334356736330 eV  lamdba = +71.53 nm  = +23.6184  = +0.2016  = -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 = +17.450796710150 eV  lamdba = +71.06 nm  = +22.8597  = +0.2423  = -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 ...   S =   71 Omega = +17.450796710149 eV  lamdba = +71.06 nm  = +22.8597  = +0.2423  = -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 ...            HOMO-7   -> LUMO+3    : 76.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   72 Omega = +17.506559564603 eV  lamdba = +70.83 nm  = +23.4276  = +0.5777  = -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 = +17.658448328797 eV  lamdba = +70.22 nm  = +23.9655  = +0.4733  = -6.7804\r\n",
+      "T00 ERR ...   S =   73 Omega = +17.658448328798 eV  lamdba = +70.22 nm  = +23.9655  = +0.4733  = -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  = +23.8664  = +1.1237  = -7.1579\r\n",
+      "T00 ERR ...   S =   74 Omega = +17.832222921437 eV  lamdba = +69.54 nm  = +23.8664  = +1.1237  = -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  = +23.8688  = +1.1177  = -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 ... \r\n",
-      "T00 ERR ...   S =   76 Omega = +18.126425189454 eV  lamdba = +68.41 nm  = +24.4263  = +0.5427  = -6.8426\r\n",
+      "T00 ERR ...   S =   76 Omega = +18.126425189455 eV  lamdba = +68.41 nm  = +24.4263  = +0.5427  = -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",
@@ -3050,11 +3050,11 @@
       "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 = +18.283982068774 eV  lamdba = +67.82 nm  = +24.4067  = +0.2314  = -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 ...            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  = +24.1644  = +0.7621  = -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  = +24.0064  = +0.3439  = -5.8493\r\n",
@@ -3062,21 +3062,21 @@
       "T00 ERR ...            HOMO-9   -> LUMO+3    : 76.8%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   81 Omega = +18.554177290449 eV  lamdba = +66.83 nm  = +24.8994  = +0.2396  = -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 ...            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  = +24.3735  = +0.2901  = -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  = +24.3735  = +0.2901  = -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  = +24.8663  = +0.3752  = -6.3247\r\n",
+      "T00 ERR ...   S =   83 Omega = +18.916704390861 eV  lamdba = +65.55 nm  = +24.8663  = +0.3752  = -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  = +24.7639  = +0.5804  = -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  = +24.5137  = +0.2324  = -5.7097\r\n",
+      "T00 ERR ...   S =   85 Omega = +19.036341604844 eV  lamdba = +65.14 nm  = +24.5137  = +0.2324  = -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",
@@ -3084,23 +3084,23 @@
       "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  = +24.9603  = +0.5194  = -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  = +24.9603  = +0.5194  = -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 = +19.387411690275 eV  lamdba = +63.96 nm  = +25.4776  = +1.0199  = -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 ...   S =   88 Omega = +19.387411690276 eV  lamdba = +63.96 nm  = +25.4776  = +1.0199  = -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 ...            HOMO-10  -> LUMO+0    : 94.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   89 Omega = +19.429249581683 eV  lamdba = +63.82 nm  = +25.0586  = +0.5572  = -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 ...   S =   89 Omega = +19.429249581684 eV  lamdba = +63.82 nm  = +25.0586  = +0.5572  = -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 ...            HOMO-7   -> LUMO+6    : 72.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   90 Omega = +19.600799803956 eV  lamdba = +63.26 nm  = +25.6622  = +0.2669  = -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  = +25.6622  = +0.2669  = -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  = +25.5643  = +0.5672  = -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  = +25.8196  = +0.3256  = -6.1965\r\n",
@@ -3114,12 +3114,12 @@
       "T00 ERR ...   S =   94 Omega = +20.079008421051 eV  lamdba = +61.76 nm  = +25.9249  = +0.3583  = -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 ... \r\n",
-      "T00 ERR ...   S =   95 Omega = +20.083646573411 eV  lamdba = +61.74 nm  = +26.4328  = +0.4891  = -6.8382\r\n",
+      "T00 ERR ...   S =   95 Omega = +20.083646573412 eV  lamdba = +61.74 nm  = +26.4328  = +0.4891  = -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  = +26.1553  = +0.5266  = -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 ...            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  = +26.7498  = +0.3174  = -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",
@@ -3132,16 +3132,16 @@
       "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  = +26.6946  = +0.6498  = -6.7507\r\n",
+      "T00 ERR ...   S =  100 Omega = +20.593706385430 eV  lamdba = +60.21 nm  = +26.6946  = +0.6498  = -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 ...            HOMO-1   -> LUMO+12   : 69.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:21:20 BSE calculation took 6.760529027 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:21:20 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-8-30 5:16:32 BSE calculation took 6.753653371 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:16:32 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 ... 2024-8-28 20:21:20 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:21:20 Writing checkpoint to checkpoint_iter_1.hdf5"
+      "T00 ERR ... 2024-8-30 5:16:32 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:16:32 Writing checkpoint to checkpoint_iter_1.hdf5"
      ]
     },
     {
@@ -3166,14 +3166,14 @@
       "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 ... 2024-8-28 20:21:20 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n",
-      "T00 ERR ... 2024-8-28 20:21:20 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
-      "T00 ERR ... 2024-8-28 20:21:20 --Inter Region SCF Iteration 1 of 1\r\n",
-      "T00 ERR ... 2024-8-28 20:21:20 Evaluating qmregion 0\r\n",
-      "T00 ERR ... 2024-8-28 20:21:20 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:16:33 Writing jobtopology to QMMM/frame_10000/job_1_static/regions.pdb\r\n",
+      "T00 ERR ... 2024-8-30 5:16:33 Only 1 scf region is used. The remaining regions are static. So no inter regions scf is required. \r\n",
+      "T00 ERR ... 2024-8-30 5:16:33 --Inter Region SCF Iteration 1 of 1\r\n",
+      "T00 ERR ... 2024-8-30 5:16:33 Evaluating qmregion 0\r\n",
+      "T00 ERR ... 2024-8-30 5:16:33 Evaluating interaction between qmregion 0 and staticregion 1\r\n",
       "T00 ERR ... Running DFT calculation\r\n",
-      "T00 ERR ... 2024-8-28 20:21:20 Using 4 threads\r\n",
-      "T00 ERR ... 2024-8-28 20:21:20 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-30 5:16:33 Using 4 threads\r\n",
+      "T00 ERR ... 2024-8-30 5:16:33 Using native Eigen implementation, no BLAS overload \r\n",
       "T00 ERR ...  Molecule Coordinates [A] \r\n",
       "T00 ERR ...   C   +7.2498 +5.9987 +6.9816\r\n",
       "T00 ERR ...   C   +8.3941 +5.2905 +7.2231\r\n",
@@ -3184,12 +3184,12 @@
       "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 ... 2024-8-28 20:21:20 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
-      "T00 ERR ... 2024-8-28 20:21:20 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
-      "T00 ERR ... 2024-8-28 20:21:20 Total number of electrons: 44\r\n",
-      "T00 ERR ... 2024-8-28 20:21:20 Smallest value of AOOverlap matrix is 0.00446806469875\r\n",
-      "T00 ERR ... 2024-8-28 20:21:20 Removed 0 basisfunction from inverse overlap matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:21:20 Convergence Options:\r\n",
+      "T00 ERR ... 2024-8-30 5:16:33 Loaded DFT Basis Set 3-21G with 57 functions\r\n",
+      "T00 ERR ... 2024-8-30 5:16:33 Loaded AUX Basis Set aux-def2-svp with 310 functions\r\n",
+      "T00 ERR ... 2024-8-30 5:16:33 Total number of electrons: 44\r\n",
+      "T00 ERR ... 2024-8-30 5:16:33 Smallest value of AOOverlap matrix is 0.00446806469875\r\n",
+      "T00 ERR ... 2024-8-30 5:16:33 Removed 0 basisfunction from inverse overlap matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:16:33 Convergence Options:\r\n",
       "T00 ERR ... \t\t Delta E [Ha]: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS max error: 1e-07\r\n",
       "T00 ERR ... \t\t DIIS histlength: 20\r\n",
@@ -3206,10 +3206,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:20 Setup invariant parts of Electron Repulsion integrals \r\n",
-      "T00 ERR ... 2024-8-28 20:21:20 Constructed independent particle hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:21:20 Nuclear Repulsion Energy is 206.268375\r\n",
-      "T00 ERR ... 2024-8-28 20:21:20 2952 External sites\r\n",
+      "T00 ERR ... 2024-8-30 5:16:33 Setup invariant parts of Electron Repulsion integrals \r\n",
+      "T00 ERR ... 2024-8-30 5:16:33 Constructed independent particle hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:16:33 Nuclear Repulsion Energy is 206.268375\r\n",
+      "T00 ERR ... 2024-8-30 5:16:33 2952 External sites\r\n",
       "T00 ERR ...  Name      Coordinates[a0]     charge[e]         dipole[e*a0]    \r\n",
       "T00 ERR ...   C   +18.3248 +17.5402 +34.3429   -0.1516   +0.0000 +0.0000 +0.0000\r\n",
       "T00 ERR ...   C   +18.6044 +20.1066 +34.4454   -0.2050   +0.0000 +0.0000 +0.0000\r\n",
@@ -3269,9 +3269,9 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:22 Filled DFT external multipole potential matrix\r\n",
-      "T00 ERR ... 2024-8-28 20:21:22 Nuclei-external site interaction energy 0.0020705494\r\n",
-      "T00 ERR ... 2024-8-28 20:21:22 Using hybrid functional with alpha=0.25"
+      "T00 ERR ... 2024-8-30 5:16:34 Filled DFT external multipole potential matrix\r\n",
+      "T00 ERR ... 2024-8-30 5:16:34 Nuclei-external site interaction energy 0.0020705494\r\n",
+      "T00 ERR ... 2024-8-30 5:16:34 Using hybrid functional with alpha=0.25"
      ]
     },
     {
@@ -3279,9 +3279,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:22 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH\r\n",
-      "T00 ERR ... 2024-8-28 20:21:22 Setup Initial Guess using: atom\r\n",
-      "T00 ERR ... 2024-8-28 20:21:22 Calculating atom density for C"
+      "T00 ERR ... 2024-8-30 5:16:34 Setup numerical integration grid medium for vxc functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -3289,7 +3287,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:23 Calculating atom density for S"
+      "T00 ERR ... 2024-8-30 5:16:34 Setup Initial Guess using: atom\r\n",
+      "T00 ERR ... 2024-8-30 5:16:34 Calculating atom density for C"
      ]
     },
     {
@@ -3297,7 +3296,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:24 Calculating atom density for H"
+      "T00 ERR ... 2024-8-30 5:16:35 Calculating atom density for S"
      ]
     },
     {
@@ -3305,10 +3304,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:24 STARTING SCF cycle\r\n",
-      "T00 ERR ...  --------------------------------------------------------------------------\r\n",
-      "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:21:24 Iteration 1 of 100"
+      "T00 ERR ... 2024-8-30 5:16:36 Calculating atom density for H"
      ]
     },
     {
@@ -3316,11 +3312,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:24 Total Energy -550.085568308\r\n",
-      "T00 ERR ... 2024-8-28 20:21:24 DIIs error 0.199813686901\r\n",
-      "T00 ERR ... 2024-8-28 20:21:24 Delta Etot 0\r\n",
+      "T00 ERR ... 2024-8-30 5:16:36 STARTING SCF cycle\r\n",
+      "T00 ERR ...  --------------------------------------------------------------------------\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:21:24 Iteration 2 of 100"
+      "T00 ERR ... 2024-8-30 5:16:36 Iteration 1 of 100"
      ]
     },
     {
@@ -3328,18 +3323,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:24 Total Energy -550.149966224"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:24 DIIs error 0.1259487816\r\n",
-      "T00 ERR ... 2024-8-28 20:21:24 Delta Etot -0.064397916437\r\n",
+      "T00 ERR ... 2024-8-30 5:16:36 Total Energy -550.085568308\r\n",
+      "T00 ERR ... 2024-8-30 5:16:36 DIIs error 0.199813686901\r\n",
+      "T00 ERR ... 2024-8-30 5:16:36 Delta Etot 0\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:21:24 Iteration 3 of 100"
+      "T00 ERR ... 2024-8-30 5:16:36 Iteration 2 of 100"
      ]
     },
     {
@@ -3347,11 +3335,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:25 Total Energy -550.183102233\r\n",
-      "T00 ERR ... 2024-8-28 20:21:25 DIIs error 0.0830856173014\r\n",
-      "T00 ERR ... 2024-8-28 20:21:25 Delta Etot -0.0331360088481\r\n",
+      "T00 ERR ... 2024-8-30 5:16:37 Total Energy -550.149966224\r\n",
+      "T00 ERR ... 2024-8-30 5:16:37 DIIs error 0.1259487816\r\n",
+      "T00 ERR ... 2024-8-30 5:16:37 Delta Etot -0.0643979164372\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:21:25 Iteration 4 of 100"
+      "T00 ERR ... 2024-8-30 5:16:37 Iteration 3 of 100"
      ]
     },
     {
@@ -3359,11 +3347,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:25 Total Energy -550.248482102\r\n",
-      "T00 ERR ... 2024-8-28 20:21:25 DIIs error 0.0178593731331\r\n",
-      "T00 ERR ... 2024-8-28 20:21:25 Delta Etot -0.0653798694802\r\n",
+      "T00 ERR ... 2024-8-30 5:16:37 Total Energy -550.183102233\r\n",
+      "T00 ERR ... 2024-8-30 5:16:37 DIIs error 0.0830856173014\r\n",
+      "T00 ERR ... 2024-8-30 5:16:37 Delta Etot -0.0331360088489\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:21:25 Iteration 5 of 100"
+      "T00 ERR ... 2024-8-30 5:16:37 Iteration 4 of 100"
      ]
     },
     {
@@ -3371,11 +3359,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:25 Total Energy -550.249359132\r\n",
-      "T00 ERR ... 2024-8-28 20:21:25 DIIs error 0.0151290032434\r\n",
-      "T00 ERR ... 2024-8-28 20:21:25 Delta Etot -0.000877030219158\r\n",
+      "T00 ERR ... 2024-8-30 5:16:37 Total Energy -550.248482102\r\n",
+      "T00 ERR ... 2024-8-30 5:16:37 DIIs error 0.0178593731331\r\n",
+      "T00 ERR ... 2024-8-30 5:16:37 Delta Etot -0.0653798694794\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:21:25 Iteration 6 of 100"
+      "T00 ERR ... 2024-8-30 5:16:37 Iteration 5 of 100"
      ]
     },
     {
@@ -3383,11 +3371,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:25 Total Energy -550.251505345\r\n",
-      "T00 ERR ... 2024-8-28 20:21:25 DIIs error 0.00316902860071\r\n",
-      "T00 ERR ... 2024-8-28 20:21:25 Delta Etot -0.00214621286432\r\n",
+      "T00 ERR ... 2024-8-30 5:16:37 Total Energy -550.249359132\r\n",
+      "T00 ERR ... 2024-8-30 5:16:37 DIIs error 0.0151290032434\r\n",
+      "T00 ERR ... 2024-8-30 5:16:37 Delta Etot -0.00087703021893\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:21:25 Iteration 7 of 100"
+      "T00 ERR ... 2024-8-30 5:16:37 Iteration 6 of 100"
      ]
     },
     {
@@ -3395,11 +3383,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:25 Total Energy -550.251335563\r\n",
-      "T00 ERR ... 2024-8-28 20:21:25 DIIs error 0.00439598524422\r\n",
-      "T00 ERR ... 2024-8-28 20:21:25 Delta Etot 0.000169782601347\r\n",
+      "T00 ERR ... 2024-8-30 5:16:37 Total Energy -550.251505345\r\n",
+      "T00 ERR ... 2024-8-30 5:16:37 DIIs error 0.0031690286007\r\n",
+      "T00 ERR ... 2024-8-30 5:16:37 Delta Etot -0.00214621286409\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:21:25 Iteration 8 of 100"
+      "T00 ERR ... 2024-8-30 5:16:37 Iteration 7 of 100"
      ]
     },
     {
@@ -3407,11 +3395,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:25 Total Energy -550.251637988\r\n",
-      "T00 ERR ... 2024-8-28 20:21:25 DIIs error 0.000892710694873\r\n",
-      "T00 ERR ... 2024-8-28 20:21:25 Delta Etot -0.000302425527934\r\n",
+      "T00 ERR ... 2024-8-30 5:16:37 Total Energy -550.251335563\r\n",
+      "T00 ERR ... 2024-8-30 5:16:37 DIIs error 0.00439598524421\r\n",
+      "T00 ERR ... 2024-8-30 5:16:37 Delta Etot 0.000169782599755\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:21:25 Iteration 9 of 100"
+      "T00 ERR ... 2024-8-30 5:16:37 Iteration 8 of 100"
      ]
     },
     {
@@ -3419,11 +3407,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 Total Energy -550.251646292\r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 DIIs error 1.59060069622e-05\r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 Delta Etot -8.30334931834e-06\r\n",
+      "T00 ERR ... 2024-8-30 5:16:38 Total Energy -550.251637988\r\n",
+      "T00 ERR ... 2024-8-30 5:16:38 DIIs error 0.000892710695035\r\n",
+      "T00 ERR ... 2024-8-30 5:16:38 Delta Etot -0.000302425525661\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 Iteration 10 of 100"
+      "T00 ERR ... 2024-8-30 5:16:38 Iteration 9 of 100"
      ]
     },
     {
@@ -3431,7 +3419,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 Total Energy -550.251646294"
+      "T00 ERR ... 2024-8-30 5:16:38 Total Energy -550.251646292\r\n",
+      "T00 ERR ... 2024-8-30 5:16:38 DIIs error 1.59060069651e-05\r\n",
+      "T00 ERR ... 2024-8-30 5:16:38 Delta Etot -8.30334874991e-06\r\n",
+      "T00 ERR ... \r\n",
+      "T00 ERR ... 2024-8-30 5:16:38 Iteration 10 of 100"
      ]
     },
     {
@@ -3439,10 +3431,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 DIIs error 9.32906563274e-06\r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 Delta Etot -2.0467041395e-09\r\n",
+      "T00 ERR ... 2024-8-30 5:16:38 Total Energy -550.251646294\r\n",
+      "T00 ERR ... 2024-8-30 5:16:38 DIIs error 9.32906564053e-06\r\n",
+      "T00 ERR ... 2024-8-30 5:16:38 Delta Etot -2.04795469472e-09\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 Iteration 11 of 100"
+      "T00 ERR ... 2024-8-30 5:16:38 Iteration 11 of 100"
      ]
     },
     {
@@ -3450,11 +3443,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 Total Energy -550.251646294\r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 DIIs error 3.19171037327e-06\r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 Delta Etot -7.31915861252e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:16:38 Total Energy -550.251646294\r\n",
+      "T00 ERR ... 2024-8-30 5:16:38 DIIs error 3.19171037895e-06\r\n",
+      "T00 ERR ... 2024-8-30 5:16:38 Delta Etot -7.31233740225e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 Iteration 12 of 100"
+      "T00 ERR ... 2024-8-30 5:16:38 Iteration 12 of 100"
      ]
     },
     {
@@ -3462,11 +3455,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 Total Energy -550.251646295\r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 DIIs error 3.41304247752e-07\r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 Delta Etot -1.21190169011e-10\r\n",
+      "T00 ERR ... 2024-8-30 5:16:38 Total Energy -550.251646295\r\n",
+      "T00 ERR ... 2024-8-30 5:16:38 DIIs error 3.41304245193e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:16:38 Delta Etot -1.22099663713e-10\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 Iteration 13 of 100"
+      "T00 ERR ... 2024-8-30 5:16:38 Iteration 13 of 100"
      ]
     },
     {
@@ -3474,11 +3467,11 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 Total Energy -550.251646295\r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 DIIs error 2.12495320497e-07\r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 Delta Etot -4.32009983342e-12\r\n",
+      "T00 ERR ... 2024-8-30 5:16:38 Total Energy -550.251646295\r\n",
+      "T00 ERR ... 2024-8-30 5:16:38 DIIs error 2.12495319801e-07\r\n",
+      "T00 ERR ... 2024-8-30 5:16:38 Delta Etot -4.32009983342e-12\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 Iteration 14 of 100"
+      "T00 ERR ... 2024-8-30 5:16:38 Iteration 14 of 100"
      ]
     },
     {
@@ -3486,13 +3479,13 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 Total Energy -550.251646295\r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 DIIs error 2.27911771742e-08\r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 Delta Etot -2.27373675443e-13\r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 Total Energy has converged to -2.27373675e-13[Ha] after 14 iterations. DIIS error is converged up to 2.27911772e-08\r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 Final Single Point Energy -550.251646295 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 Final Local Exc contribution -36.714180508 Ha\r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 Final Non Local Ex contribution -11.5452624665 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:16:39 Total Energy -550.251646295\r\n",
+      "T00 ERR ... 2024-8-30 5:16:39 DIIs error 2.27911824138e-08\r\n",
+      "T00 ERR ... 2024-8-30 5:16:39 Delta Etot -9.09494701773e-13\r\n",
+      "T00 ERR ... 2024-8-30 5:16:39 Total Energy has converged to -9.09494702e-13[Ha] after 14 iterations. DIIS error is converged up to 2.27911824e-08\r\n",
+      "T00 ERR ... 2024-8-30 5:16:39 Final Single Point Energy -550.251646295 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:16:39 Final Local Exc contribution -36.714180508 Ha\r\n",
+      "T00 ERR ... 2024-8-30 5:16:39 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",
@@ -3552,17 +3545,17 @@
       "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 ... 2024-8-28 20:21:26 Electric Dipole is[e*bohr]:\r\n",
+      "T00 ERR ... 2024-8-30 5:16:39 Electric Dipole is[e*bohr]:\r\n",
       "\t\t dx=-0.244286847414\r\n",
       "\t\t dy=0.0461309778124\r\n",
       "\t\t dz=-0.127185037772\r\n",
       "T00 ERR ... Writing result to temp.orb\r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 DFT calculation took 6.023728153 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 RPA level range [0:56]\r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 GW  level range [0:56]\r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 BSE level range occ[0:21]  virt[22:56]\r\n",
+      "T00 ERR ... 2024-8-30 5:16:39 DFT calculation took 6.029274875 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:16:39 RPA level range [0:56]\r\n",
+      "T00 ERR ... 2024-8-30 5:16:39 GW  level range [0:56]\r\n",
+      "T00 ERR ... 2024-8-30 5:16:39 BSE level range occ[0:21]  virt[22:56]\r\n",
       "T00 ERR ...  BSE type: full\r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 BSE Hamiltonian has size 1540x1540\r\n",
+      "T00 ERR ... 2024-8-30 5:16:39 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",
@@ -3577,9 +3570,9 @@
       "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 ... 2024-8-28 20:21:26 Using 4 threads\r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 Using native Eigen implementation, no BLAS overload \r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 Molecule Coordinates [A] \r\n",
+      "T00 ERR ... 2024-8-30 5:16:39 Using 4 threads\r\n",
+      "T00 ERR ... 2024-8-30 5:16:39 Using native Eigen implementation, no BLAS overload \r\n",
+      "T00 ERR ... 2024-8-30 5:16:39 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",
@@ -3589,7 +3582,12 @@
       "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 ... 2024-8-28 20:21:26 DFT data was created by xtp"
+      "T00 ERR ... 2024-8-30 5:16:39 DFT data was created by xtp\r\n",
+      "T00 ERR ... 2024-8-30 5:16:39 Loaded DFT Basis Set 3-21G\r\n",
+      "T00 ERR ... 2024-8-30 5:16:39 Filled DFT Basis of size 57\r\n",
+      "T00 ERR ... 2024-8-30 5:16:39 Loaded Auxbasis Set aux-def2-svp\r\n",
+      "T00 ERR ... 2024-8-30 5:16:39 Filled Auxbasis of size 310\r\n",
+      "T00 ERR ... 2024-8-30 5:16:39 Calculating Mmn_beta (3-center-repulsion x orbitals)  "
      ]
     },
     {
@@ -3597,11 +3595,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 Loaded DFT Basis Set 3-21G\r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 Filled DFT Basis of size 57\r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 Loaded Auxbasis Set aux-def2-svp\r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 Filled Auxbasis of size 310\r\n",
-      "T00 ERR ... 2024-8-28 20:21:26 Calculating Mmn_beta (3-center-repulsion x orbitals)  "
+      "T00 ERR ... 2024-8-30 5:16:39 Calculated Mmn_beta (3-center-repulsion x orbitals)  "
      ]
     },
     {
@@ -3609,7 +3603,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:27 Calculated Mmn_beta (3-center-repulsion x orbitals)  "
+      "T00 ERR ... 2024-8-30 5:16:39 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
      ]
     },
     {
@@ -3617,7 +3611,10 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:27 Integrating Vxc with functional XC_HYB_GGA_XC_PBEH"
+      "T00 ERR ... 2024-8-30 5:16:39 Set hybrid exchange factor: 0.25\r\n",
+      "T00 ERR ... 2024-8-30 5:16:39 Calculated exchange-correlation expectation values \r\n",
+      "T00 ERR ... 2024-8-30 5:16:39 Calculated Hartree exchange contribution\r\n",
+      "T00 ERR ... 2024-8-30 5:16:39 Scissor shifting DFT energies by: 0 Hrt"
      ]
     },
     {
@@ -3625,19 +3622,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:27 Set hybrid exchange factor: 0.25\r\n",
-      "T00 ERR ... 2024-8-28 20:21:27 Calculated exchange-correlation expectation values \r\n",
-      "T00 ERR ... 2024-8-28 20:21:27 Calculated Hartree exchange contribution\r\n",
-      "T00 ERR ... 2024-8-28 20:21:27 Scissor shifting DFT energies by: 0 Hrt"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:28 Not converged PQP states are:0\r\n",
-      "T00 ERR ... 2024-8-28 20:21:28 Increase the grid search interval\r\n",
+      "T00 ERR ... 2024-8-30 5:16:40 Not converged PQP states are:0\r\n",
+      "T00 ERR ... 2024-8-30 5:16:40 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",
@@ -3704,8 +3690,8 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:28 Calculated offdiagonal part of Sigma  \r\n",
-      "T00 ERR ... 2024-8-28 20:21:28 Full quasiparticle Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-30 5:16:40 Calculated offdiagonal part of Sigma  \r\n",
+      "T00 ERR ... 2024-8-30 5:16:40 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",
@@ -3764,8 +3750,8 @@
       "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 ... 2024-8-28 20:21:28 Diagonalized QP Hamiltonian  \r\n",
-      "T00 ERR ... 2024-8-28 20:21:28 GW calculation took 1.113329766 seconds."
+      "T00 ERR ... 2024-8-30 5:16:40 Diagonalized QP Hamiltonian  \r\n",
+      "T00 ERR ... 2024-8-30 5:16:40 GW calculation took 1.129005243 seconds."
      ]
     },
     {
@@ -3773,12 +3759,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:28 Setup Full triplet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:21:28 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2024-8-28 20:21:28 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-28 20:21:28 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-28 20:21:28 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2024-8-28 20:21:28 iter\tSearch Space\tNorm"
+      "T00 ERR ... 2024-8-30 5:16:40 Setup Full triplet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:16:40 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2024-8-30 5:16:40 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-30 5:16:40 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-30 5:16:40 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2024-8-30 5:16:40 iter\tSearch Space\tNorm"
      ]
     },
     {
@@ -3786,7 +3772,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:28    0          200 \t 7.96e-02 \t  0.00% converged"
+      "T00 ERR ... 2024-8-30 5:16:40    0          200 \t 7.96e-02 \t  0.00% converged"
      ]
     },
     {
@@ -3794,7 +3780,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:28    1          310 \t 1.04e-02 \t  0.00% converged"
+      "T00 ERR ... 2024-8-30 5:16:41    1          310 \t 1.04e-02 \t  0.00% converged"
      ]
     },
     {
@@ -3802,7 +3788,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:29    2          420 \t 6.95e-04 \t 46.00% converged"
+      "T00 ERR ... 2024-8-30 5:16:42    2          420 \t 6.95e-04 \t 46.00% converged"
      ]
     },
     {
@@ -3810,12 +3796,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:31    3          482 \t 5.87e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:21:31 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-28 20:21:31-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:21:31- Davidson ran for 3.157941045secs.\r\n",
-      "T00 ERR ... 2024-8-28 20:21:31-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:21:31 Solved BSE for triplets "
+      "T00 ERR ... 2024-8-30 5:16:43    3          482 \t 5.87e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:16:43 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-30 5:16:43-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:16:43- Davidson ran for 3.205699223secs.\r\n",
+      "T00 ERR ... 2024-8-30 5:16:43-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:16:43 Solved BSE for triplets "
      ]
     },
     {
@@ -3827,31 +3813,31 @@
       "T00 ERR ...   T =    1 Omega = +3.818144274953 eV  lamdba = +324.77 nm  = +12.4646  = -8.6464\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+0    : 95.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    2 Omega = +4.700383803467 eV  lamdba = +263.81 nm  = +12.1069  = -7.4065\r\n",
+      "T00 ERR ...   T =    2 Omega = +4.700383803468 eV  lamdba = +263.81 nm  = +12.1069  = -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  = +14.1197  = -7.9594\r\n",
+      "T00 ERR ...   T =    3 Omega = +6.160338379656 eV  lamdba = +201.29 nm  = +14.1197  = -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  = +14.2503  = -7.5260\r\n",
+      "T00 ERR ...   T =    4 Omega = +6.724265668360 eV  lamdba = +184.41 nm  = +14.2503  = -7.5260\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+2    : 69.3%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    5 Omega = +7.131417844211 eV  lamdba = +173.88 nm  = +13.8517  = -6.7203\r\n",
+      "T00 ERR ...   T =    5 Omega = +7.131417844207 eV  lamdba = +173.88 nm  = +13.8517  = -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  = +14.1685  = -6.9080\r\n",
+      "T00 ERR ...   T =    6 Omega = +7.260458423361 eV  lamdba = +170.79 nm  = +14.1685  = -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  = +14.5166  = -6.8850\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+0    : 96.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =    8 Omega = +8.432092313287 eV  lamdba = +147.06 nm  = +15.0741  = -6.6421\r\n",
+      "T00 ERR ...   T =    8 Omega = +8.432092313286 eV  lamdba = +147.06 nm  = +15.0741  = -6.6421\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+3    : 63.3%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =    9 Omega = +8.739020767009 eV  lamdba = +141.89 nm  = +15.7259  = -6.9869\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+0    : 89.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   10 Omega = +8.868063186401 eV  lamdba = +139.83 nm  = +16.9033  = -8.0353\r\n",
+      "T00 ERR ...   T =   10 Omega = +8.868063186398 eV  lamdba = +139.83 nm  = +16.9033  = -8.0353\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+1    : 65.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   11 Omega = +8.895186988330 eV  lamdba = +139.40 nm  = +15.7561  = -6.8609\r\n",
@@ -3859,7 +3845,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   12 Omega = +8.968190542032 eV  lamdba = +138.27 nm  = +15.4781  = -6.5099\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   13 Omega = +9.217862738057 eV  lamdba = +134.52 nm  = +16.1598  = -6.9420\r\n",
+      "T00 ERR ...   T =   13 Omega = +9.217862738058 eV  lamdba = +134.52 nm  = +16.1598  = -6.9420\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+0    : 74.7%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   14 Omega = +9.269886499161 eV  lamdba = +133.77 nm  = +16.1303  = -6.8604\r\n",
@@ -3871,52 +3857,52 @@
       "T00 ERR ...   T =   16 Omega = +9.884802814828 eV  lamdba = +125.45 nm  = +17.0629  = -7.1781\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+0    : 88.0%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   17 Omega = +10.108273903771 eV  lamdba = +122.67 nm  = +16.3849  = -6.2767\r\n",
+      "T00 ERR ...   T =   17 Omega = +10.108273903770 eV  lamdba = +122.67 nm  = +16.3849  = -6.2767\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+5    : 84.5%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   18 Omega = +10.365480657143 eV  lamdba = +119.63 nm  = +16.6468  = -6.2813\r\n",
+      "T00 ERR ...   T =   18 Omega = +10.365480657144 eV  lamdba = +119.63 nm  = +16.6468  = -6.2813\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+2    : 55.6%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   19 Omega = +10.842904490657 eV  lamdba = +114.36 nm  = +18.8301  = -7.9872\r\n",
+      "T00 ERR ...   T =   19 Omega = +10.842904490656 eV  lamdba = +114.36 nm  = +18.8301  = -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  = +17.9552  = -7.0788\r\n",
+      "T00 ERR ...   T =   20 Omega = +10.876356598948 eV  lamdba = +114.01 nm  = +17.9552  = -7.0788\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   21 Omega = +10.898920646067 eV  lamdba = +113.77 nm  = +17.6234  = -6.7245\r\n",
+      "T00 ERR ...   T =   21 Omega = +10.898920646068 eV  lamdba = +113.77 nm  = +17.6234  = -6.7245\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   22 Omega = +11.003482183133 eV  lamdba = +112.69 nm  = +17.1337  = -6.1302\r\n",
+      "T00 ERR ...   T =   22 Omega = +11.003482183134 eV  lamdba = +112.69 nm  = +17.1337  = -6.1302\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   23 Omega = +11.042506156232 eV  lamdba = +112.29 nm  = +17.8604  = -6.8179\r\n",
+      "T00 ERR ...   T =   23 Omega = +11.042506156234 eV  lamdba = +112.29 nm  = +17.8604  = -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  = +17.2457  = -6.1558\r\n",
+      "T00 ERR ...   T =   24 Omega = +11.089905396534 eV  lamdba = +111.81 nm  = +17.2457  = -6.1558\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   25 Omega = +11.126230816244 eV  lamdba = +111.45 nm  = +18.3692  = -7.2430\r\n",
+      "T00 ERR ...   T =   25 Omega = +11.126230816246 eV  lamdba = +111.45 nm  = +18.3692  = -7.2430\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   26 Omega = +11.331272108259 eV  lamdba = +109.43 nm  = +17.6818  = -6.3505\r\n",
+      "T00 ERR ...   T =   26 Omega = +11.331272108257 eV  lamdba = +109.43 nm  = +17.6818  = -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  = +18.6907  = -7.1819\r\n",
+      "T00 ERR ...   T =   27 Omega = +11.508735747248 eV  lamdba = +107.74 nm  = +18.6907  = -7.1819\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   28 Omega = +11.618312094532 eV  lamdba = +106.73 nm  = +17.3404  = -5.7221\r\n",
+      "T00 ERR ...   T =   28 Omega = +11.618312094533 eV  lamdba = +106.73 nm  = +17.3404  = -5.7221\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   29 Omega = +11.704347183183 eV  lamdba = +105.94 nm  = +19.4985  = -7.7941\r\n",
+      "T00 ERR ...   T =   29 Omega = +11.704347183182 eV  lamdba = +105.94 nm  = +19.4985  = -7.7941\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   30 Omega = +11.711718958806 eV  lamdba = +105.88 nm  = +19.4826  = -7.7709\r\n",
+      "T00 ERR ...   T =   30 Omega = +11.711718958805 eV  lamdba = +105.88 nm  = +19.4826  = -7.7709\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   31 Omega = +11.948416609507 eV  lamdba = +103.78 nm  = +17.5146  = -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  = +20.4957  = -8.5249\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   33 Omega = +12.157545907924 eV  lamdba = +101.99 nm  = +20.0727  = -7.9151\r\n",
+      "T00 ERR ...   T =   33 Omega = +12.157545907923 eV  lamdba = +101.99 nm  = +20.0727  = -7.9151\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   34 Omega = +12.211215681371 eV  lamdba = +101.55 nm  = +19.0990  = -6.8878\r\n",
+      "T00 ERR ...   T =   34 Omega = +12.211215681373 eV  lamdba = +101.55 nm  = +19.0990  = -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  = +20.2778  = -8.0173\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   36 Omega = +12.531466277603 eV  lamdba = +98.95 nm  = +19.3627  = -6.8312\r\n",
+      "T00 ERR ...   T =   36 Omega = +12.531466277601 eV  lamdba = +98.95 nm  = +19.3627  = -6.8312\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+1    : 52.8%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   37 Omega = +12.710559787059 eV  lamdba = +97.56 nm  = +19.5523  = -6.8418\r\n",
@@ -3927,7 +3913,7 @@
       "T00 ERR ...   T =   39 Omega = +13.150170832344 eV  lamdba = +94.30 nm  = +19.7722  = -6.6221\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+8    : 92.1%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   40 Omega = +13.189696254018 eV  lamdba = +94.01 nm  = +20.6157  = -7.4260\r\n",
+      "T00 ERR ...   T =   40 Omega = +13.189696254019 eV  lamdba = +94.01 nm  = +20.6157  = -7.4260\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   41 Omega = +13.242730669188 eV  lamdba = +93.64 nm  = +19.6448  = -6.4020\r\n",
       "T00 ERR ...    \r\n",
@@ -3961,9 +3947,9 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   53 Omega = +14.899144998369 eV  lamdba = +83.23 nm  = +20.7519  = -5.8527\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   54 Omega = +14.911865306676 eV  lamdba = +83.16 nm  = +21.5240  = -6.6121\r\n",
+      "T00 ERR ...   T =   54 Omega = +14.911865306677 eV  lamdba = +83.16 nm  = +21.5240  = -6.6121\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   55 Omega = +15.023612400470 eV  lamdba = +82.54 nm  = +21.7553  = -6.7317\r\n",
+      "T00 ERR ...   T =   55 Omega = +15.023612400471 eV  lamdba = +82.54 nm  = +21.7553  = -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  = +21.5109  = -6.4140\r\n",
@@ -3971,10 +3957,10 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   57 Omega = +15.281667023802 eV  lamdba = +81.14 nm  = +21.2658  = -5.9842\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   58 Omega = +15.418273188636 eV  lamdba = +80.42 nm  = +21.6049  = -6.1867\r\n",
+      "T00 ERR ...   T =   58 Omega = +15.418273188637 eV  lamdba = +80.42 nm  = +21.6049  = -6.1867\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+9    : 72.4%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   59 Omega = +15.445957717729 eV  lamdba = +80.28 nm  = +22.0825  = -6.6365\r\n",
+      "T00 ERR ...   T =   59 Omega = +15.445957717726 eV  lamdba = +80.28 nm  = +22.0825  = -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  = +21.2964  = -5.5938\r\n",
@@ -3982,27 +3968,27 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   61 Omega = +15.755970297526 eV  lamdba = +78.70 nm  = +21.8586  = -6.1026\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   62 Omega = +15.794237212929 eV  lamdba = +78.51 nm  = +22.3890  = -6.5948\r\n",
+      "T00 ERR ...   T =   62 Omega = +15.794237212930 eV  lamdba = +78.51 nm  = +22.3890  = -6.5948\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   63 Omega = +15.887784443830 eV  lamdba = +78.05 nm  = +21.9590  = -6.0713\r\n",
+      "T00 ERR ...   T =   63 Omega = +15.887784443831 eV  lamdba = +78.05 nm  = +21.9590  = -6.0713\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+7    : 53.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   64 Omega = +15.927972286890 eV  lamdba = +77.85 nm  = +22.8412  = -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  = +22.2909  = -6.2448\r\n",
+      "T00 ERR ...   T =   65 Omega = +16.046005198007 eV  lamdba = +77.28 nm  = +22.2909  = -6.2448\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   66 Omega = +16.242258888105 eV  lamdba = +76.34 nm  = +22.9788  = -6.7366\r\n",
+      "T00 ERR ...   T =   66 Omega = +16.242258888107 eV  lamdba = +76.34 nm  = +22.9788  = -6.7366\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   67 Omega = +16.320942318624 eV  lamdba = +75.98 nm  = +23.0225  = -6.7016\r\n",
+      "T00 ERR ...   T =   67 Omega = +16.320942318621 eV  lamdba = +75.98 nm  = +23.0225  = -6.7016\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   68 Omega = +16.463292257125 eV  lamdba = +75.32 nm  = +22.6421  = -6.1788\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+7    : 55.2%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   69 Omega = +16.574264452735 eV  lamdba = +74.81 nm  = +24.0419  = -7.4677\r\n",
+      "T00 ERR ...   T =   69 Omega = +16.574264452736 eV  lamdba = +74.81 nm  = +24.0419  = -7.4677\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+10   : 80.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   70 Omega = +16.598967393838 eV  lamdba = +74.70 nm  = +23.0431  = -6.4442\r\n",
+      "T00 ERR ...   T =   70 Omega = +16.598967393835 eV  lamdba = +74.70 nm  = +23.0431  = -6.4442\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   71 Omega = +16.714574093453 eV  lamdba = +74.19 nm  = +22.3848  = -5.6702\r\n",
       "T00 ERR ...            HOMO-6   -> LUMO+6    : 61.3%\r\n",
@@ -4016,11 +4002,11 @@
       "T00 ERR ...   T =   74 Omega = +17.162778797202 eV  lamdba = +72.25 nm  = +24.1407  = -6.9780\r\n",
       "T00 ERR ...            HOMO-5   -> LUMO+8    : 54.8%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   75 Omega = +17.355343441572 eV  lamdba = +71.45 nm  = +23.3563  = -6.0009\r\n",
+      "T00 ERR ...   T =   75 Omega = +17.355343441573 eV  lamdba = +71.45 nm  = +23.3563  = -6.0009\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   76 Omega = +17.397706210722 eV  lamdba = +71.27 nm  = +24.2158  = -6.8181\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   77 Omega = +17.457811589558 eV  lamdba = +71.03 nm  = +23.9638  = -6.5059\r\n",
+      "T00 ERR ...   T =   77 Omega = +17.457811589559 eV  lamdba = +71.03 nm  = +23.9638  = -6.5059\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   78 Omega = +17.605477532238 eV  lamdba = +70.43 nm  = +24.6710  = -7.0655\r\n",
       "T00 ERR ...    \r\n",
@@ -4034,7 +4020,7 @@
       "T00 ERR ...   T =   82 Omega = +18.214602516957 eV  lamdba = +68.08 nm  = +25.1588  = -6.9442\r\n",
       "T00 ERR ...            HOMO-10  -> LUMO+0    : 50.6%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   83 Omega = +18.249197808494 eV  lamdba = +67.95 nm  = +24.4812  = -6.2320\r\n",
+      "T00 ERR ...   T =   83 Omega = +18.249197808495 eV  lamdba = +67.95 nm  = +24.4812  = -6.2320\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+9    : 63.9%\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   84 Omega = +18.314048090542 eV  lamdba = +67.71 nm  = +24.6667  = -6.3526\r\n",
@@ -4044,7 +4030,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   86 Omega = +18.501699434416 eV  lamdba = +67.02 nm  = +26.2721  = -7.7704\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   87 Omega = +18.523702134460 eV  lamdba = +66.94 nm  = +25.2808  = -6.7571\r\n",
+      "T00 ERR ...   T =   87 Omega = +18.523702134461 eV  lamdba = +66.94 nm  = +25.2808  = -6.7571\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   88 Omega = +18.622429940186 eV  lamdba = +66.59 nm  = +24.8507  = -6.2283\r\n",
       "T00 ERR ...    \r\n",
@@ -4057,7 +4043,7 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   92 Omega = +19.120040627454 eV  lamdba = +64.85 nm  = +25.4977  = -6.3777\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   93 Omega = +19.322600842756 eV  lamdba = +64.17 nm  = +25.9881  = -6.6655\r\n",
+      "T00 ERR ...   T =   93 Omega = +19.322600842757 eV  lamdba = +64.17 nm  = +25.9881  = -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  = +25.7062  = -6.2633\r\n",
@@ -4066,23 +4052,23 @@
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   96 Omega = +19.625262453691 eV  lamdba = +63.18 nm  = +25.8605  = -6.2353\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   97 Omega = +19.802692387603 eV  lamdba = +62.62 nm  = +26.1547  = -6.3520\r\n",
+      "T00 ERR ...   T =   97 Omega = +19.802692387602 eV  lamdba = +62.62 nm  = +26.1547  = -6.3520\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+12   : 88.7%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =   98 Omega = +19.849919455286 eV  lamdba = +62.47 nm  = +25.6859  = -5.8360\r\n",
+      "T00 ERR ...   T =   98 Omega = +19.849919455285 eV  lamdba = +62.47 nm  = +25.6859  = -5.8360\r\n",
       "T00 ERR ...    \r\n",
       "T00 ERR ...   T =   99 Omega = +19.892712469765 eV  lamdba = +62.33 nm  = +26.9051  = -7.0124\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+14   : 51.8%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ...   T =  100 Omega = +20.092955330632 eV  lamdba = +61.71 nm  = +27.0528  = -6.9599\r\n",
+      "T00 ERR ...   T =  100 Omega = +20.092955330633 eV  lamdba = +61.71 nm  = +27.0528  = -6.9599\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+13   : 85.3%\r\n",
       "T00 ERR ...    \r\n",
-      "T00 ERR ... 2024-8-28 20:21:31 Setup Full singlet hamiltonian \r\n",
-      "T00 ERR ... 2024-8-28 20:21:31 Davidson Solver using 4 threads.\r\n",
-      "T00 ERR ... 2024-8-28 20:21:31 Tolerance : 0.0001\r\n",
-      "T00 ERR ... 2024-8-28 20:21:31 DPR Correction\r\n",
-      "T00 ERR ... 2024-8-28 20:21:31 Matrix size : 1540x1540\r\n",
-      "T00 ERR ... 2024-8-28 20:21:31 iter\tSearch Space\tNorm"
+      "T00 ERR ... 2024-8-30 5:16:43 Setup Full singlet hamiltonian \r\n",
+      "T00 ERR ... 2024-8-30 5:16:43 Davidson Solver using 4 threads.\r\n",
+      "T00 ERR ... 2024-8-30 5:16:43 Tolerance : 0.0001\r\n",
+      "T00 ERR ... 2024-8-30 5:16:43 DPR Correction\r\n",
+      "T00 ERR ... 2024-8-30 5:16:43 Matrix size : 1540x1540\r\n",
+      "T00 ERR ... 2024-8-30 5:16:43 iter\tSearch Space\tNorm"
      ]
     },
     {
@@ -4090,7 +4076,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:31    0          200 \t 2.29e-01 \t  0.00% converged"
+      "T00 ERR ... 2024-8-30 5:16:44    0          200 \t 2.29e-01 \t  0.00% converged"
      ]
     },
     {
@@ -4098,7 +4084,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:32    1          310 \t 1.38e-02 \t  0.00% converged"
+      "T00 ERR ... 2024-8-30 5:16:44    1          310 \t 1.38e-02 \t  0.00% converged"
      ]
     },
     {
@@ -4106,7 +4092,7 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:33    2          420 \t 8.44e-04 \t 47.00% converged"
+      "T00 ERR ... 2024-8-30 5:16:45    2          420 \t 8.44e-04 \t 47.00% converged"
      ]
     },
     {
@@ -4114,12 +4100,12 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "T00 ERR ... 2024-8-28 20:21:34    3          480 \t 5.81e-05 \t 100.00% converged\r\n",
-      "T00 ERR ... 2024-8-28 20:21:34 Davidson converged after 3 iterations.\r\n",
-      "T00 ERR ... 2024-8-28 20:21:34-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:21:34- Davidson ran for 3.514213924secs.\r\n",
-      "T00 ERR ... 2024-8-28 20:21:34-----------------------------------\r\n",
-      "T00 ERR ... 2024-8-28 20:21:35 Solved BSE for singlets "
+      "T00 ERR ... 2024-8-30 5:16:47    3          480 \t 5.81e-05 \t 100.00% converged\r\n",
+      "T00 ERR ... 2024-8-30 5:16:47 Davidson converged after 3 iterations.\r\n",
+      "T00 ERR ... 2024-8-30 5:16:47-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:16:47- Davidson ran for 3.499790825secs.\r\n",
+      "T00 ERR ... 2024-8-30 5:16:47-----------------------------------\r\n",
+      "T00 ERR ... 2024-8-30 5:16:47 Solved BSE for singlets "
      ]
     },
     {
@@ -4128,35 +4114,35 @@
      "text": [
       "\r\n",
       "T00 ERR ...   ====== singlet energies (eV) ====== \r\n",
-      "T00 ERR ...   S =    1 Omega = +6.277221403723 eV  lamdba = +197.54 nm  = +12.4903  = +0.6283  = -6.8413\r\n",
+      "T00 ERR ...   S =    1 Omega = +6.277221403724 eV  lamdba = +197.54 nm  = +12.4903  = +0.6283  = -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 ...            HOMO-1   -> LUMO+0    : 86.0%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    2 Omega = +6.462618815467 eV  lamdba = +191.87 nm  = +12.6537  = +1.1601  = -7.3512\r\n",
+      "T00 ERR ...   S =    2 Omega = +6.462618815466 eV  lamdba = +191.87 nm  = +12.6537  = +1.1601  = -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 ...            HOMO-0   -> LUMO+0    : 95.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =    3 Omega = +7.602964057434 eV  lamdba = +163.09 nm  = +13.7960  = +0.3267  = -6.5198\r\n",
+      "T00 ERR ...   S =    3 Omega = +7.602964057431 eV  lamdba = +163.09 nm  = +13.7960  = +0.3267  = -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  = +14.0718  = +0.3739  = -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 = +7.686029367837 eV  lamdba = +161.33 nm  = +14.0718  = +0.3739  = -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 = +8.213989300136 eV  lamdba = +150.96 nm  = +14.5502  = +0.5077  = -6.8440\r\n",
+      "T00 ERR ...   S =    5 Omega = +8.213989300135 eV  lamdba = +150.96 nm  = +14.5502  = +0.5077  = -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  = +14.6174  = +1.0261  = -7.2154\r\n",
+      "T00 ERR ...   S =    6 Omega = +8.428089555985 eV  lamdba = +147.13 nm  = +14.6174  = +1.0261  = -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  = +14.6430  = +0.8884  = -6.8914\r\n",
+      "T00 ERR ...   S =    7 Omega = +8.639968781552 eV  lamdba = +143.52 nm  = +14.6430  = +0.8884  = -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 = +8.950120029684 eV  lamdba = +138.55 nm  = +14.9652  = +0.3384  = -6.3535\r\n",
+      "T00 ERR ...   S =    8 Omega = +8.950120029683 eV  lamdba = +138.55 nm  = +14.9652  = +0.3384  = -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",
@@ -4164,20 +4150,20 @@
       "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 = +9.438749684362 eV  lamdba = +131.37 nm  = +15.1603  = +0.1727  = -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 ...   S =   10 Omega = +9.438749684363 eV  lamdba = +131.37 nm  = +15.1603  = +0.1727  = -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 ...            HOMO-1   -> LUMO+3    : 85.6%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   11 Omega = +9.562906736021 eV  lamdba = +129.67 nm  = +16.1006  = +0.2927  = -6.8303\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0528 dy = -0.0689 dz = +0.1254 |d|^2 = +0.0233 f = +0.0055\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0528 dy = +0.0689 dz = -0.1254 |d|^2 = +0.0233 f = +0.0055\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+0    : 70.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   12 Omega = +9.650345598570 eV  lamdba = +128.49 nm  = +16.1784  = +0.4040  = -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 ...   S =   12 Omega = +9.650345598571 eV  lamdba = +128.49 nm  = +16.1784  = +0.4040  = -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 ...            HOMO-4   -> LUMO+0    : 65.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   13 Omega = +9.808473575547 eV  lamdba = +126.42 nm  = +15.7917  = +0.4796  = -6.4629\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0704 dy = -0.0729 dz = +0.1328 |d|^2 = +0.0279 f = +0.0067\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0704 dy = +0.0729 dz = -0.1328 |d|^2 = +0.0279 f = +0.0067\r\n",
       "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  = +16.4605  = +1.1615  = -7.4578\r\n",
@@ -4185,44 +4171,44 @@
       "T00 ERR ...            HOMO-5   -> LUMO+0    : 87.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   15 Omega = +10.306594247822 eV  lamdba = +120.31 nm  = +16.9202  = +0.3493  = -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 ...            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  = +16.6203  = +0.1302  = -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 ...   S =   16 Omega = +10.516335512755 eV  lamdba = +117.91 nm  = +16.6203  = +0.1302  = -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",
-      "T00 ERR ...   S =   17 Omega = +10.536382573690 eV  lamdba = +117.69 nm  = +16.2579  = +0.3076  = -6.0291\r\n",
+      "T00 ERR ...   S =   17 Omega = +10.536382573689 eV  lamdba = +117.69 nm  = +16.2579  = +0.3076  = -6.0291\r\n",
       "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 = +10.952134699058 eV  lamdba = +113.22 nm  = +17.1530  = +1.1853  = -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 ...   S =   18 Omega = +10.952134699055 eV  lamdba = +113.22 nm  = +17.1530  = +1.1853  = -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  = +16.5456  = +0.0517  = -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 ...            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  = +17.1874  = +0.2003  = -6.0648\r\n",
+      "T00 ERR ...   S =   20 Omega = +11.322889663396 eV  lamdba = +109.51 nm  = +17.1874  = +0.2003  = -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 ...            HOMO-0   -> LUMO+6    : 78.4%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   21 Omega = +11.394506015159 eV  lamdba = +108.82 nm  = +18.2516  = +0.4272  = -7.2843\r\n",
+      "T00 ERR ...   S =   21 Omega = +11.394506015161 eV  lamdba = +108.82 nm  = +18.2516  = +0.4272  = -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 = +11.607925466270 eV  lamdba = +106.82 nm  = +17.3130  = +0.3574  = -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 = +11.662795963860 eV  lamdba = +106.32 nm  = +17.9567  = +0.3447  = -6.6385\r\n",
+      "T00 ERR ...   S =   23 Omega = +11.662795963857 eV  lamdba = +106.32 nm  = +17.9567  = +0.3447  = -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 = +11.756860002567 eV  lamdba = +105.47 nm  = +18.1405  = +0.4432  = -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 ...   S =   24 Omega = +11.756860002568 eV  lamdba = +105.47 nm  = +18.1405  = +0.4432  = -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  = +17.3294  = +0.2544  = -5.6823\r\n",
+      "T00 ERR ...   S =   25 Omega = +11.901558729544 eV  lamdba = +104.19 nm  = +17.3294  = +0.2544  = -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",
@@ -4230,84 +4216,77 @@
       "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  = +18.4099  = +0.7554  = -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 ...   S =   27 Omega = +12.112288296279 eV  lamdba = +102.38 nm  = +18.4099  = +0.7554  = -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  = +17.6356  = +0.1925  = -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 ...            HOMO-1   -> LUMO+7    : 90.3%"
-     ]
-    },
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "\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 = +12.369737882802 eV  lamdba = +100.24 nm  = +18.4381  = +0.3373  = -6.4057\r\n",
+      "T00 ERR ...   S =   29 Omega = +12.369737882799 eV  lamdba = +100.24 nm  = +18.4381  = +0.3373  = -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 = +12.443950433078 eV  lamdba = +99.65 nm  = +18.1232  = +0.3008  = -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 ...   S =   30 Omega = +12.443950433077 eV  lamdba = +99.65 nm  = +18.1232  = +0.3008  = -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 ... \r\n",
-      "T00 ERR ...   S =   31 Omega = +12.548577041961 eV  lamdba = +98.82 nm  = +19.0420  = +0.2881  = -6.7816\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0165 dy = -0.0300 dz = +0.0644 |d|^2 = +0.0053 f = +0.0016\r\n",
+      "T00 ERR ...   S =   31 Omega = +12.548577041962 eV  lamdba = +98.82 nm  = +19.0420  = +0.2881  = -6.7816\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0165 dy = +0.0300 dz = -0.0644 |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 = +12.976553297251 eV  lamdba = +95.56 nm  = +18.9763  = +0.5347  = -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  = +18.9763  = +0.5347  = -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  = +19.0327  = +0.9571  = -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  = +19.0327  = +0.9571  = -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  = +19.3090  = +0.3481  = -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 = +13.560399064694 eV  lamdba = +91.44 nm  = +19.5229  = +0.1776  = -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 = +13.599049754539 eV  lamdba = +91.18 nm  = +19.7704  = +0.3681  = -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 ...            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  = +19.3205  = +0.4711  = -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 ...            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 = +13.693115966000 eV  lamdba = +90.56 nm  = +19.4279  = +0.6066  = -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 ...            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",
       "T00 ERR ...   S =   39 Omega = +13.706534777518 eV  lamdba = +90.47 nm  = +19.7431  = +0.4844  = -6.5209\r\n",
-      "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 ...            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  = +19.3568  = +0.2959  = -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 ... \r\n",
-      "T00 ERR ...   S =   41 Omega = +13.959330130470 eV  lamdba = +88.83 nm  = +19.8859  = +0.2090  = -6.1355\r\n",
+      "T00 ERR ...   S =   41 Omega = +13.959330130471 eV  lamdba = +88.83 nm  = +19.8859  = +0.2090  = -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  = +20.0551  = +0.5871  = -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  = +20.1826  = +0.7262  = -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 ...   S =   43 Omega = +14.263535336241 eV  lamdba = +86.93 nm  = +20.1826  = +0.7262  = -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  = +20.4878  = +0.9303  = -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  = +20.8169  = +0.3343  = -6.5583\r\n",
+      "T00 ERR ...   S =   45 Omega = +14.592853690429 eV  lamdba = +84.97 nm  = +20.8169  = +0.3343  = -6.5583\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0202 dy = +0.0146 dz = -0.0140 |d|^2 = +0.0008 f = +0.0003\r\n",
       "T00 ERR ...            HOMO-9   -> LUMO+0    : 74.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   46 Omega = +14.691717588702 eV  lamdba = +84.40 nm  = +19.9718  = +0.2324  = -5.5125\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0618 dy = -0.2486 dz = -0.0979 |d|^2 = +0.0752 f = +0.0271\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0618 dy = +0.2486 dz = +0.0979 |d|^2 = +0.0752 f = +0.0271\r\n",
       "T00 ERR ...            HOMO-2   -> LUMO+6    : 78.2%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   47 Omega = +14.864091648669 eV  lamdba = +83.42 nm  = +20.7752  = +0.6354  = -6.5465\r\n",
@@ -4315,7 +4294,7 @@
       "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  = +20.2671  = +0.3229  = -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 = +14.928613007808 eV  lamdba = +83.06 nm  = +20.9576  = +0.4786  = -6.5076\r\n",
@@ -4332,7 +4311,7 @@
       "T00 ERR ...   S =   52 Omega = +15.316311114507 eV  lamdba = +80.96 nm  = +20.9096  = +0.3832  = -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  = +21.8081  = +0.3376  = -6.7381\r\n",
+      "T00 ERR ...   S =   53 Omega = +15.407588894008 eV  lamdba = +80.48 nm  = +21.8081  = +0.3376  = -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",
@@ -4340,27 +4319,27 @@
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.1188 dy = +0.1284 dz = -0.2215 |d|^2 = +0.0797 f = +0.0301\r\n",
       "T00 ERR ...            HOMO-0   -> LUMO+9    : 77.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   55 Omega = +15.617223788023 eV  lamdba = +79.40 nm  = +21.5720  = +0.8477  = -6.8025\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0880 dy = -1.2557 dz = -0.6227 |d|^2 = +1.9724 f = +0.7547\r\n",
+      "T00 ERR ...   S =   55 Omega = +15.617223788024 eV  lamdba = +79.40 nm  = +21.5720  = +0.8477  = -6.8025\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0880 dy = +1.2557 dz = +0.6227 |d|^2 = +1.9724 f = +0.7547\r\n",
       "T00 ERR ...            HOMO-3   -> LUMO+6    : 55.5%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   56 Omega = +15.776849875525 eV  lamdba = +78.60 nm  = +21.5868  = +0.1571  = -5.9670\r\n",
-      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.0173 dy = +0.0565 dz = +0.0177 |d|^2 = +0.0038 f = +0.0015\r\n",
+      "T00 ERR ...   S =   56 Omega = +15.776849875526 eV  lamdba = +78.60 nm  = +21.5868  = +0.1571  = -5.9670\r\n",
+      "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0173 dy = -0.0565 dz = -0.0177 |d|^2 = +0.0038 f = +0.0015\r\n",
       "T00 ERR ...            HOMO-1   -> LUMO+9    : 65.3%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   57 Omega = +15.903027841707 eV  lamdba = +77.97 nm  = +21.4759  = +0.4101  = -5.9829\r\n",
-      "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 ...   S =   57 Omega = +15.903027841708 eV  lamdba = +77.97 nm  = +21.4759  = +0.4101  = -5.9829\r\n",
+      "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 = +15.928636719952 eV  lamdba = +77.85 nm  = +21.6431  = +0.6451  = -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  = +21.6726  = +0.3120  = -5.8233\r\n",
+      "T00 ERR ...   S =   59 Omega = +16.161317413482 eV  lamdba = +76.73 nm  = +21.6726  = +0.3120  = -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 = +16.165981716060 eV  lamdba = +76.70 nm  = +21.8232  = +0.4076  = -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  = +21.8232  = +0.4076  = -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  = +22.1329  = +0.9278  = -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",
@@ -4370,69 +4349,69 @@
       "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  = +21.9678  = +0.4380  = -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 ...            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  = +22.9392  = +0.4020  = -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  = +22.9392  = +0.4020  = -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  = +22.4277  = +0.3124  = -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 = +16.988094288098 eV  lamdba = +72.99 nm  = +22.8123  = +0.4507  = -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 = +16.988094288097 eV  lamdba = +72.99 nm  = +22.8123  = +0.4507  = -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  = +22.8272  = +0.3359  = -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  = +22.8272  = +0.3359  = -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 = +17.214715383253 eV  lamdba = +72.03 nm  = +22.9047  = +0.4888  = -6.1788\r\n",
+      "T00 ERR ...   S =   68 Omega = +17.214715383251 eV  lamdba = +72.03 nm  = +22.9047  = +0.4888  = -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 = +17.292747174784 eV  lamdba = +71.71 nm  = +23.5705  = +0.2318  = -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 ...            HOMO-0   -> LUMO+10   : 93.7%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   70 Omega = +17.298616204967 eV  lamdba = +71.68 nm  = +23.2613  = +0.9645  = -6.9272\r\n",
+      "T00 ERR ...   S =   70 Omega = +17.298616204969 eV  lamdba = +71.68 nm  = +23.2613  = +0.9645  = -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  = +23.2748  = +0.3041  = -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 ...   S =   71 Omega = +17.448991088647 eV  lamdba = +71.06 nm  = +23.2748  = +0.3041  = -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 = +17.520647809135 eV  lamdba = +70.77 nm  = +23.0099  = +0.5430  = -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  = +23.0099  = +0.5430  = -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 = +17.715314073743 eV  lamdba = +70.00 nm  = +23.9460  = +0.5084  = -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",
+      "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",
       "T00 ERR ...            HOMO-1   -> LUMO+10   : 53.1%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   74 Omega = +17.836298783158 eV  lamdba = +69.52 nm  = +23.9617  = +1.0960  = -7.2214\r\n",
+      "T00 ERR ...   S =   74 Omega = +17.836298783159 eV  lamdba = +69.52 nm  = +23.9617  = +1.0960  = -7.2214\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.3664 dy = -0.4047 dz = +0.7235 |d|^2 = +0.8215 f = +0.3590\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   75 Omega = +18.087259572581 eV  lamdba = +68.56 nm  = +23.9242  = +1.0949  = -6.9318\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = +0.9927 dy = -0.2892 dz = +0.3808 |d|^2 = +1.2140 f = +0.5380\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   76 Omega = +18.144849492378 eV  lamdba = +68.34 nm  = +24.4378  = +0.5461  = -6.8390\r\n",
+      "T00 ERR ...   S =   76 Omega = +18.144849492379 eV  lamdba = +68.34 nm  = +24.4378  = +0.5461  = -6.8390\r\n",
       "T00 ERR ...            TrDipole length gauge[e*bohr]  dx = -0.0716 dy = -0.6575 dz = -0.3898 |d|^2 = +0.5893 f = +0.2620\r\n",
       "T00 ERR ...            HOMO-4   -> LUMO+8    : 52.4%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   77 Omega = +18.320320702131 eV  lamdba = +67.68 nm  = +24.2169  = +0.5587  = -6.4553\r\n",
-      "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 ...            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  = +24.4927  = +0.1908  = -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 = +18.550409183280 eV  lamdba = +66.84 nm  = +24.2870  = +0.6684  = -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 ...   S =   79 Omega = +18.550409183279 eV  lamdba = +66.84 nm  = +24.2870  = +0.6684  = -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 ...            HOMO-8   -> LUMO+3    : 60.3%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   80 Omega = +18.569586899643 eV  lamdba = +66.78 nm  = +24.3662  = +0.3965  = -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 ...            HOMO-2   -> LUMO+9    : 64.6%\r\n",
       "T00 ERR ... \r\n",
-      "T00 ERR ...   S =   81 Omega = +18.612252891394 eV  lamdba = +66.62 nm  = +24.9586  = +0.2384  = -6.5847\r\n",
+      "T00 ERR ...   S =   81 Omega = +18.612252891395 eV  lamdba = +66.62 nm  = +24.9586  = +0.2384  = -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",
@@ -4440,15 +4419,15 @@
       "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  = +24.8950  = +0.3852  = -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 ...   S =   83 Omega = +18.951259034699 eV  lamdba = +65.43 nm  = +24.8950  = +0.3852  = -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 ... \r\n",
       "T00 ERR ...   S =   84 Omega = +19.045930752231 eV  lamdba = +65.11 nm  = +24.8021  = +0.5401  = -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",
+      "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",
       "T00 ERR ...            HOMO-8   -> LUMO+4    : 61.1%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   85 Omega = +19.094894470989 eV  lamdba = +64.94 nm  = +24.5918  = +0.2337  = -5.7306\r\n",
-      "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 ...            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  = +25.6091  = +0.7397  = -7.0293\r\n",
@@ -4456,24 +4435,24 @@
       "T00 ERR ...            HOMO-11  -> LUMO+0    : 96.9%\r\n",
       "T00 ERR ... \r\n",
       "T00 ERR ...   S =   87 Omega = +19.374810351153 eV  lamdba = +64.00 nm  = +25.4658  = +1.0361  = -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 = +19.410446281934 eV  lamdba = +63.88 nm  = +25.0195  = +0.5873  = -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  = +25.1591  = +0.4968  = -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 ...   S =   89 Omega = +19.519116513732 eV  lamdba = +63.53 nm  = +25.1591  = +0.4968  = -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  = +25.7890  = +0.2633  = -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 ...            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 = +19.812982932674 eV  lamdba = +62.59 nm  = +25.6717  = +0.5817  = -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 = +19.937306936556 eV  lamdba = +62.19 nm  = +25.9168  = +0.1874  = -6.1669\r\n",
+      "T00 ERR ...   S =   92 Omega = +19.937306936555 eV  lamdba = +62.19 nm  = +25.9168  = +0.1874  = -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",
@@ -4482,7 +4461,7 @@
       "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  = +25.6566  = +0.1807  = -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  = +25.8790  = +0.4517  = -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",
@@ -4490,27 +4469,27 @@
       "T00 ERR ...   S =   96 Omega = +20.218039740144 eV  lamdba = +61.33 nm  = +26.0618  = +0.5037  = -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 ... \r\n",
-      "T00 ERR ...   S =   97 Omega = +20.515749852788 eV  lamdba = +60.44 nm  = +26.8380  = +0.3199  = -6.6422\r\n",
+      "T00 ERR ...   S =   97 Omega = +20.515749852789 eV  lamdba = +60.44 nm  = +26.8380  = +0.3199  = -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  = +26.5521  = +0.6403  = -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  = +26.2491  = +0.6873  = -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  = +26.5955  = +0.2332  = -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 ... 2024-8-28 20:21:35 BSE calculation took 6.953831618 seconds.\r\n",
-      "T00 ERR ... 2024-8-28 20:21:35 GWBSE calculation finished \r\n",
+      "T00 ERR ... 2024-8-30 5:16:47 BSE calculation took 6.982118521 seconds.\r\n",
+      "T00 ERR ... 2024-8-30 5:16:47 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 ... 2024-8-28 20:21:35 Evaluating staticregion 1\r\n",
-      "T00 ERR ... 2024-8-28 20:21:35 Writing checkpoint to checkpoint_iter_1.hdf5"
+      "T00 ERR ... 2024-8-30 5:16:47 Evaluating staticregion 1\r\n",
+      "T00 ERR ... 2024-8-30 5:16:47 Writing checkpoint to checkpoint_iter_1.hdf5"
      ]
     },
     {
@@ -4546,10 +4525,10 @@
    "execution_count": 23,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:21:35.371308Z",
-     "iopub.status.busy": "2024-08-28T20:21:35.371105Z",
-     "iopub.status.idle": "2024-08-28T20:21:35.449533Z",
-     "shell.execute_reply": "2024-08-28T20:21:35.449085Z"
+     "iopub.execute_input": "2024-08-30T05:16:47.600058Z",
+     "iopub.status.busy": "2024-08-30T05:16:47.599797Z",
+     "iopub.status.idle": "2024-08-30T05:16:47.682176Z",
+     "shell.execute_reply": "2024-08-30T05:16:47.681634Z"
     }
    },
    "outputs": [],
@@ -4596,10 +4575,10 @@
    "execution_count": 24,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:21:35.453670Z",
-     "iopub.status.busy": "2024-08-28T20:21:35.452165Z",
-     "iopub.status.idle": "2024-08-28T20:21:35.760529Z",
-     "shell.execute_reply": "2024-08-28T20:21:35.760006Z"
+     "iopub.execute_input": "2024-08-30T05:16:47.685378Z",
+     "iopub.status.busy": "2024-08-30T05:16:47.685090Z",
+     "iopub.status.idle": "2024-08-30T05:16:48.004549Z",
+     "shell.execute_reply": "2024-08-30T05:16:48.003993Z"
     }
    },
    "outputs": [],
@@ -4617,16 +4596,16 @@
    "execution_count": 25,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:21:35.763628Z",
-     "iopub.status.busy": "2024-08-28T20:21:35.762965Z",
-     "iopub.status.idle": "2024-08-28T20:21:35.913723Z",
-     "shell.execute_reply": "2024-08-28T20:21:35.913125Z"
+     "iopub.execute_input": "2024-08-30T05:16:48.007437Z",
+     "iopub.status.busy": "2024-08-30T05:16:48.007149Z",
+     "iopub.status.idle": "2024-08-30T05:16:48.175574Z",
+     "shell.execute_reply": "2024-08-30T05:16:48.174750Z"
     }
    },
    "outputs": [
     {
      "data": {
-      "image/png": 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",
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",
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diff --git a/xtp-tutorials/geometry_optimization.html b/xtp-tutorials/geometry_optimization.html
index 32708a495..a089ab898 100644
--- a/xtp-tutorials/geometry_optimization.html
+++ b/xtp-tutorials/geometry_optimization.html
@@ -189,7 +189,8 @@ 
Compute the forces
@@ -197,13 +198,10 @@ 
Compute the forces
 
- 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
 

 

 

@@ -211,8 +209,7 @@ 
Compute the forces
 
- Using 2 threads
-... ... Reading structure from CO.xyz
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
 

@@ -260,6 +257,14 @@ 
Compute the forces
+

+

+

+
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
 

@@ -271,6 +276,17 @@ 
Compute the forces
  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
 

@@ -303,8 +319,8 @@ 
Compute the forces
 
-array([[-3.50581786e-08, -3.51008111e-08,  3.19442265e-01],
-       [ 3.51079166e-08,  3.52216034e-08, -3.19442265e-01]])
+array([[-3.50937057e-08, -3.51434437e-08,  3.19442265e-01],
+       [ 3.50723894e-08,  3.51150220e-08, -3.19442265e-01]])

@@ -328,6 +344,9 @@

Geometry optimization
  Using 2 threads
 ... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml                    Step     Time          Energy         fmax
+GoodOldQuasiNewton:    0 05:17:41     -113.101204        0.3194
@@ -335,10 +354,11 @@

Geometry optimization 
-
+ Using 2 threads
+... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xml                    Step     Time          Energy         fmax
-GoodOldQuasiNewton:    0 20:22:28     -113.101204        0.3194
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz

@@ -346,8 +366,7 @@

Geometry optimization 
- Using 2 threads
-... ... Reading structure from CO.xyz
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -360,9 +379,6 @@

Geometry optimization

@@ -384,6 +400,17 @@

Geometry optimization
  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
@@ -421,9 +448,6 @@

Geometry optimization

@@ -437,8 +461,6 @@

Geometry optimization
@@ -446,7 +468,9 @@

Geometry optimization 
-new radius 0.012247
+
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xmlnew radius 0.012247

@@ -470,7 +494,7 @@

Geometry optimization 
-Abs Gbar estimate 0.04277062912549338
+Abs Gbar estimate 0.04277062913120152

@@ -489,7 +513,7 @@

Geometry optimization
 
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    1 20:23:17     -113.098913        0.3194
+... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    1 05:18:31     -113.098913        0.3194

@@ -499,8 +523,6 @@

Geometry optimization
  Using 2 threads
 ... ... Reading structure from CO.xyz
-... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xml

@@ -508,8 +530,7 @@

Geometry optimization 
- Using 2 threads
-... ... Reading structure from CO.xyz
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -521,9 +542,6 @@

Geometry optimization
  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

@@ -543,8 +561,6 @@

Geometry optimization
  Using 2 threads
 ... ... Reading structure from CO.xyz
-... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xml Using 2 threads

@@ -553,10 +569,8 @@

Geometry optimization 
 
-... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xml Using 2 threads
-... ... Reading structure from CO.xyz
+... ... Writing output to CO_summary.xml

@@ -564,7 +578,8 @@

Geometry optimization 
-
+ Using 2 threads
+... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -599,8 +614,7 @@

Geometry optimization

@@ -608,7 +622,11 @@

Geometry optimization 
-
+ 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
@@ -621,7 +639,7 @@

Geometry optimization

@@ -629,7 +647,10 @@

Geometry optimization 
-reject step
+ Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml

@@ -637,7 +658,10 @@

Geometry optimization 
-new radius 0.006124
+ Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xmlenergies -113.09891342922344 -113.10120446793371

@@ -645,7 +669,7 @@

Geometry optimization 
-eigenvalues 20.00 20.00 20.00
+reject step

@@ -653,7 +677,7 @@

Geometry optimization 
-Corrected Newton step: abs(D) = 0.02
+new radius 0.006124

@@ -661,7 +685,7 @@

Geometry optimization 
-Abs Gbar estimate 0.10842867545335763
+eigenvalues 20.00 20.00 20.00

@@ -669,8 +693,7 @@

Geometry optimization 
- Using 2 threads
-... ... Reading structure from CO.xyz
+Corrected Newton step: abs(D) = 0.02

@@ -678,9 +701,7 @@

Geometry optimization 
-
-... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    2 20:24:07     -113.100204        0.1650
+Abs Gbar estimate 0.10842867546782847

@@ -690,17 +711,8 @@

Geometry optimization
  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
+... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    2 05:19:22     -113.100204        0.1650
@@ -708,18 +720,11 @@

Geometry optimization 
-
+ 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
@@ -754,8 +759,7 @@

Geometry optimization

@@ -763,7 +767,8 @@

Geometry optimization 
-
+ Using 2 threads
+... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -776,6 +781,9 @@

Geometry optimization

@@ -811,6 +819,8 @@

Geometry optimization
@@ -818,9 +828,7 @@

Geometry optimization 
-
-... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlenergies -113.10020359454828 -113.10120446793367
+energies -113.10020359454823 -113.10120446793371

@@ -860,7 +868,7 @@

Geometry optimization 
-Abs Gbar estimate 0.1525076980773868
+Abs Gbar estimate 0.15250769809774037

@@ -870,8 +878,16 @@

Geometry optimization
  Using 2 threads
 ... ... Reading structure from CO.xyz
+

+ +
+
+
+
+
+
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    3 20:24:59     -113.100741        0.1326
+... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    3 05:20:13     -113.100741        0.1326
@@ -911,8 +927,6 @@

Geometry optimization
  Using 2 threads
 ... ... Reading structure from CO.xyz
-... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xml

@@ -920,13 +934,10 @@

Geometry optimization 
- 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

@@ -934,8 +945,7 @@

Geometry optimization 
- Using 2 threads
-... ... Reading structure from CO.xyz
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -948,9 +958,6 @@

Geometry optimization

@@ -987,7 +994,7 @@

Geometry optimization
@@ -995,7 +1002,10 @@

Geometry optimization 
-reject step
+ Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml

@@ -1003,7 +1013,10 @@

Geometry optimization 
-new radius 0.001531
+ Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xml

@@ -1011,7 +1024,10 @@

Geometry optimization 
-eigenvalues 20.00 20.00 20.00
+ Using 2 threads
+... ... Reading structure from CO.xyz
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xmlenergies -113.10074132944398 -113.10120446793371

@@ -1019,7 +1035,7 @@

Geometry optimization 
-Corrected Newton step: abs(D) = 0.02
+reject step

@@ -1027,7 +1043,7 @@

Geometry optimization 
-Abs Gbar estimate 0.17735970979806848
+new radius 0.001531

@@ -1035,8 +1051,7 @@

Geometry optimization 
- Using 2 threads
-... ... Reading structure from CO.xyz
+eigenvalues 20.00 20.00 20.00

@@ -1044,9 +1059,7 @@

Geometry optimization 
-
-... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    4 20:25:49     -113.100982        0.1157
+Corrected Newton step: abs(D) = 0.02

@@ -1054,8 +1067,7 @@

Geometry optimization 
- Using 2 threads
-... ... Reading structure from CO.xyz
+Abs Gbar estimate 0.17735970982173882

@@ -1063,20 +1075,10 @@

Geometry optimization 
-
-... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xml Using 2 threads
+ Using 2 threads
 ... ... Reading structure from CO.xyz
-
-

-
-
-
-
-
-
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xml
+... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    4 05:21:04     -113.100982        0.1157
@@ -1086,14 +1088,9 @@

Geometry optimization
  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
@@ -1106,6 +1103,9 @@

Geometry optimization

@@ -1116,17 +1116,11 @@

Geometry optimization
  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
@@ -1134,12 +1128,11 @@

Geometry optimization 
-
+ 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

@@ -1147,8 +1140,7 @@

Geometry optimization 
- Using 2 threads
-... ... Reading structure from CO.xyz
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -1172,7 +1164,8 @@

Geometry optimization

@@ -1180,10 +1173,10 @@

Geometry optimization 
- Using 2 threads
-... ... Reading structure from CO.xyz
+
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xml
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz

@@ -1191,10 +1184,9 @@

Geometry optimization 
- Using 2 threads
-... ... Reading structure from CO.xyz
+
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlenergies -113.10098236796557 -113.10120446793367
+... ... Writing output to CO_summary.xmlenergies -113.10098236796563 -113.10120446793371

@@ -1234,18 +1226,7 @@

Geometry optimization 
-Abs Gbar estimate 0.19048884059936005
-
-

-
-
-
-
-
- Using 2 threads
-... ... Reading structure from CO.xyz
-... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    5 20:26:39     -113.101096        0.1070
+Abs Gbar estimate 0.19048884062478258
@@ -1264,7 +1245,7 @@

Geometry optimization
 
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xml
+... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    5 05:21:55     -113.101096        0.1070

@@ -1299,8 +1280,6 @@

Geometry optimization

@@ -1308,8 +1287,7 @@

Geometry optimization 
- Using 2 threads
-... ... Reading structure from CO.xyz
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -1355,7 +1333,7 @@

Geometry optimization

@@ -1363,7 +1341,7 @@

Geometry optimization 
-
+ Using 2 threads
 ... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml Using 2 threads
@@ -1377,7 +1355,7 @@ 
Geometry optimization
 
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlenergies -113.10109580257983 -113.10120446793367
+... ... Writing output to CO_summary.xml

@@ -1385,7 +1363,13 @@

Geometry optimization 
-reject step
+ 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

@@ -1393,7 +1377,7 @@

Geometry optimization 
-new radius 0.000383
+energies -113.1010958025798 -113.10120446793371

@@ -1401,7 +1385,7 @@

Geometry optimization 
-eigenvalues 20.00 20.00 20.00
+reject step

@@ -1409,7 +1393,7 @@

Geometry optimization 
-Corrected Newton step: abs(D) = 0.02
+new radius 0.000383

@@ -1417,7 +1401,7 @@

Geometry optimization 
-Abs Gbar estimate 0.19722918724991323
+eigenvalues 20.00 20.00 20.00

@@ -1425,8 +1409,7 @@

Geometry optimization 
- Using 2 threads
-... ... Reading structure from CO.xyz
+Corrected Newton step: abs(D) = 0.02

@@ -1434,9 +1417,7 @@

Geometry optimization 
-
-... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    6 20:27:30     -113.101151        0.1026
+Abs Gbar estimate 0.1972291872762353

@@ -1447,10 +1428,7 @@

Geometry optimization

@@ -1461,7 +1439,8 @@

Geometry optimization

@@ -1469,8 +1448,7 @@

Geometry optimization 
- Using 2 threads
-... ... Reading structure from CO.xyz
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -1483,7 +1461,8 @@

Geometry optimization

@@ -1491,8 +1470,7 @@

Geometry optimization 
- Using 2 threads
-... ... Reading structure from CO.xyz
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -1505,7 +1483,8 @@

Geometry optimization

@@ -1513,8 +1492,7 @@

Geometry optimization 
- Using 2 threads
-... ... Reading structure from CO.xyz
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -1527,6 +1505,9 @@

Geometry optimization

@@ -1538,6 +1519,9 @@

Geometry optimization @@ -1549,7 +1533,8 @@

Geometry optimization
@@ -1557,10 +1542,9 @@

Geometry optimization 
- Using 2 threads
-... ... Reading structure from CO.xyz
+
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlenergies -113.10115073499112 -113.10120446793367
+... ... Writing output to CO_summary.xmlenergies -113.10115073499117 -113.10120446793371

@@ -1576,7 +1560,7 @@

Geometry optimization 
-Energy prediction factor 1.3134242789707993
+Energy prediction factor 1.3134242789289698

@@ -1584,7 +1568,7 @@

Geometry optimization 
-Force prediction factor 0.9871071542321169
+Force prediction factor 0.9871071542304929

@@ -1633,6 +1617,7 @@

Geometry optimization 
  Using 2 threads
+... ... Reading structure from CO.xyz

@@ -1641,9 +1626,8 @@

Geometry optimization 
 
-... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    7 20:28:20     -113.101164        0.1004
+... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    7 05:23:37     -113.101164        0.1004

@@ -1653,9 +1637,33 @@

Geometry optimization
  Using 2 threads
 ... ... Reading structure from CO.xyz
+

+ +
+
+
+
+
+
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xml 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
@@ -1690,8 +1698,7 @@

Geometry optimization

@@ -1699,7 +1706,8 @@

Geometry optimization 
-
+ Using 2 threads
+... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -1714,6 +1722,25 @@

Geometry optimization

+ +
+
+
+
+
+
+... ... 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
@@ -1737,9 +1764,6 @@

Geometry optimization

@@ -1751,7 +1775,7 @@

Geometry optimization
@@ -1767,7 +1791,7 @@

Geometry optimization 
-Energy prediction factor 0.9946121484361168
+Energy prediction factor 0.9946121303287676

@@ -1775,7 +1799,7 @@

Geometry optimization 
-Force prediction factor -188.69764592296977
+Force prediction factor -188.69767385629805

@@ -1815,7 +1839,7 @@

Geometry optimization 
-Abs Gbar estimate 0.019708724384922695
+Abs Gbar estimate 0.01970872443140029

@@ -1825,8 +1849,16 @@

Geometry optimization
  Using 2 threads
 ... ... Reading structure from CO.xyz
+

+ +
+
+
+
+
+
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    8 20:29:09     -113.101178        0.0998
+... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    8 05:24:27     -113.101178        0.0998
@@ -1836,6 +1868,14 @@

Geometry optimization
  Using 2 threads
 ... ... Reading structure from CO.xyz
+

+ +
+
+
+
+
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -1848,9 +1888,6 @@

Geometry optimization

@@ -1861,9 +1898,6 @@

Geometry optimization
  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
@@ -1872,6 +1906,17 @@

Geometry optimization 
 
+... ... 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
@@ -1886,6 +1931,8 @@

Geometry optimization

@@ -1893,7 +1940,8 @@

Geometry optimization 
-
+ Using 2 threads
+... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -1906,8 +1954,7 @@

Geometry optimization

@@ -1915,7 +1962,8 @@

Geometry optimization 
-
+ Using 2 threads
+... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -1950,7 +1998,7 @@

Geometry optimization

@@ -1966,7 +2014,7 @@

Geometry optimization 
-Energy prediction factor 3.652723756197851e-05
+Energy prediction factor 3.652825996058873e-05

@@ -1974,7 +2022,7 @@

Geometry optimization 
-Force prediction factor 0.0010674955609882744
+Force prediction factor 0.0010677222361412

@@ -2014,7 +2062,7 @@

Geometry optimization 
-Abs Gbar estimate 0.018835386963177325
+Abs Gbar estimate 0.018835386890663882

@@ -2033,7 +2081,7 @@

Geometry optimization
 
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    9 20:29:59     -113.101231        0.0993
+... ... Writing output to CO_summary.xmlGoodOldQuasiNewton:    9 05:25:17     -113.101231        0.0993

@@ -2053,9 +2101,6 @@

Geometry optimization

@@ -2063,7 +2108,7 @@

Geometry optimization 
- Using 2 threads
+
 ... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -2076,9 +2121,6 @@ 
Geometry optimization
  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

@@ -2087,6 +2129,17 @@

Geometry optimization 
 
+... ... 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
@@ -2148,8 +2201,17 @@

Geometry optimization

+ +
+
+
+
+
+
 ... ... Saving data to CO.orb
-... ... Writing output to CO_summary.xml
+... ... Writing output to CO_summary.xml Using 2 threads
+... ... Reading structure from CO.xyz
@@ -2157,7 +2219,9 @@

Geometry optimization 
-energies -113.10123110034624 -113.10117777029024
+
+... ... Saving data to CO.orb
+... ... Writing output to CO_summary.xmlenergies -113.1012311003462 -113.10117777029018

@@ -2173,7 +2237,7 @@

Geometry optimization 
-Energy prediction factor 5.783959917815551e-05
+Energy prediction factor 5.784281470888608e-05

@@ -2181,7 +2245,7 @@

Geometry optimization 
-Force prediction factor 0.0024740795150204544
+Force prediction factor 0.0024740275284250964

@@ -2221,7 +2285,7 @@

Geometry optimization 
-Abs Gbar estimate 0.0156558113905628
+Abs Gbar estimate 0.015655811291855427

@@ -2232,7 +2296,7 @@

Geometry optimization

@@ -2242,6 +2306,14 @@

Geometry optimization
  Using 2 threads
 ... ... Reading structure from CO.xyz
+

+ +
+
+
+
+
+
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -2254,7 +2326,15 @@

Geometry optimization

+ +
+
+
+
+
+ Using 2 threads
 ... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -2312,7 +2392,15 @@ 
Geometry optimization
+
+
+
+
+
+
+ Using 2 threads
 ... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
@@ -2337,8 +2425,7 @@ 
Geometry optimization
@@ -2346,7 +2433,8 @@

Geometry optimization 
-
+ Using 2 threads
+... ... Reading structure from CO.xyz
 ... ... Saving data to CO.orb
 ... ... Writing output to CO_summary.xml
diff --git a/xtp-tutorials/geometry_optimization.ipynb b/xtp-tutorials/geometry_optimization.ipynb index 1c173176e..07d04ad42 100644 --- a/xtp-tutorials/geometry_optimization.ipynb +++ b/xtp-tutorials/geometry_optimization.ipynb @@ -16,10 +16,10 @@ "execution_count": 1, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:21:38.260311Z", - "iopub.status.busy": "2024-08-28T20:21:38.260134Z", - "iopub.status.idle": "2024-08-28T20:21:38.760130Z", - "shell.execute_reply": "2024-08-28T20:21:38.759543Z" + "iopub.execute_input": "2024-08-30T05:16:50.761431Z", + "iopub.status.busy": "2024-08-30T05:16:50.761227Z", + "iopub.status.idle": "2024-08-30T05:16:51.287347Z", + "shell.execute_reply": "2024-08-30T05:16:51.286791Z" } }, "outputs": [], @@ -44,10 +44,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:21:38.763296Z", - "iopub.status.busy": "2024-08-28T20:21:38.763013Z", - "iopub.status.idle": "2024-08-28T20:21:38.774442Z", - "shell.execute_reply": "2024-08-28T20:21:38.773975Z" + "iopub.execute_input": "2024-08-30T05:16:51.290690Z", + "iopub.status.busy": "2024-08-30T05:16:51.290212Z", + "iopub.status.idle": "2024-08-30T05:16:51.301610Z", + "shell.execute_reply": "2024-08-30T05:16:51.301164Z" } }, "outputs": [], @@ -75,10 +75,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:21:38.777248Z", - "iopub.status.busy": "2024-08-28T20:21:38.776874Z", - "iopub.status.idle": "2024-08-28T20:21:38.782628Z", - "shell.execute_reply": "2024-08-28T20:21:38.782082Z" + "iopub.execute_input": "2024-08-30T05:16:51.304431Z", + "iopub.status.busy": "2024-08-30T05:16:51.304235Z", + "iopub.status.idle": "2024-08-30T05:16:51.310340Z", + "shell.execute_reply": "2024-08-30T05:16:51.309890Z" } }, "outputs": [], @@ -115,10 +115,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:21:38.785157Z", - "iopub.status.busy": "2024-08-28T20:21:38.784807Z", - "iopub.status.idle": "2024-08-28T20:22:24.401549Z", - "shell.execute_reply": "2024-08-28T20:22:24.400939Z" + "iopub.execute_input": "2024-08-30T05:16:51.312844Z", + "iopub.status.busy": "2024-08-30T05:16:51.312494Z", + "iopub.status.idle": "2024-08-30T05:17:37.678960Z", + "shell.execute_reply": "2024-08-30T05:17:37.678376Z" } }, "outputs": [ @@ -129,28 +129,25 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.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" + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -193,7 +190,14 @@ "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -205,6 +209,16 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -231,8 +245,8 @@ { "data": { "text/plain": [ - "array([[-3.50581786e-08, -3.51008111e-08, 3.19442265e-01],\n", - " [ 3.51079166e-08, 3.52216034e-08, -3.19442265e-01]])" + "array([[-3.50937057e-08, -3.51434437e-08, 3.19442265e-01],\n", + " [ 3.50723894e-08, 3.51150220e-08, -3.19442265e-01]])" ] }, "execution_count": 4, @@ -258,10 +272,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:22:24.404177Z", - "iopub.status.busy": "2024-08-28T20:22:24.403976Z", - "iopub.status.idle": "2024-08-28T20:31:33.618508Z", - "shell.execute_reply": "2024-08-28T20:31:33.617973Z" + "iopub.execute_input": "2024-08-30T05:17:37.681500Z", + "iopub.status.busy": "2024-08-30T05:17:37.681295Z", + "iopub.status.idle": "2024-08-30T05:26:53.936329Z", + "shell.execute_reply": "2024-08-30T05:26:53.935733Z" } }, "outputs": [ @@ -270,6 +284,20 @@ "output_type": "stream", "text": [ " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Step Time Energy fmax\n", + "GoodOldQuasiNewton: 0 05:17:41 -113.101204 0.3194\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" ] }, @@ -279,8 +307,7 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Step Time Energy fmax\n", - "GoodOldQuasiNewton: 0 20:22:28 -113.101204 0.3194\n" + "... ... Writing output to CO_summary.xml" ] }, { @@ -300,9 +327,6 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" ] }, @@ -313,15 +337,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -356,9 +380,6 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" ] }, @@ -370,16 +391,16 @@ "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "new radius 0.012247 \n" + "\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlnew radius 0.012247 \n" ] }, { @@ -400,7 +421,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.04277062912549338\n" + "Abs Gbar estimate 0.04277062913120152\n" ] }, { @@ -417,7 +438,7 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 1 20:23:17 -113.098913 0.3194\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 1 05:18:31 -113.098913 0.3194\n" ] }, { @@ -425,17 +446,14 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -445,9 +463,6 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" ] }, @@ -465,9 +480,7 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads" + "... ... Reading structure from CO.xyz" ] }, { @@ -475,17 +488,16 @@ "output_type": "stream", "text": [ "\n", - "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -517,15 +529,18 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\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" ] @@ -537,59 +552,62 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.09891342922353 -113.10120446793367\n" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "reject step\n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "new radius 0.006124 \n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlenergies -113.09891342922344 -113.10120446793371\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "eigenvalues 20.00 20.00 20.00 \n" + "reject step\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Corrected Newton step: abs(D) = 0.02 \n" + "new radius 0.006124 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.10842867545335763\n" + "eigenvalues 20.00 20.00 20.00 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "Corrected Newton step: abs(D) = 0.02 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 2 20:24:07 -113.100204 0.1650\n" + "Abs Gbar estimate 0.10842867546782847\n" ] }, { @@ -597,34 +615,20 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 2 05:19:22 -113.100204 0.1650\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\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" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -656,15 +660,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -676,6 +680,9 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" ] }, @@ -707,16 +714,16 @@ "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.10020359454828 -113.10120446793367\n" + "energies -113.10020359454823 -113.10120446793371\n" ] }, { @@ -751,7 +758,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.1525076980773868\n" + "Abs Gbar estimate 0.15250769809774037\n" ] }, { @@ -759,9 +766,16 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 3 20:24:59 -113.100741 0.1326\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 3 05:20:13 -113.100741 0.1326\n" ] }, { @@ -796,30 +810,24 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.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" + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -831,9 +839,6 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" ] }, @@ -867,84 +872,93 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.10074132944393 -113.10120446793367\n" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "reject step\n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "new radius 0.001531 \n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "eigenvalues 20.00 20.00 20.00 \n" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlenergies -113.10074132944398 -113.10120446793371\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Corrected Newton step: abs(D) = 0.02 \n" + "reject step\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.17735970979806848\n" + "new radius 0.001531 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "eigenvalues 20.00 20.00 20.00 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 4 20:25:49 -113.100982 0.1157\n" + "Corrected Newton step: abs(D) = 0.02 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "Abs Gbar estimate 0.17735970982173882\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\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" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 4 05:21:04 -113.100982 0.1157\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\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" ] @@ -954,14 +968,10 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.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" ] @@ -973,6 +983,9 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" ] }, @@ -981,14 +994,7 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" @@ -1000,19 +1006,6 @@ "text": [ "\n", "... ... Saving data to CO.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" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] }, @@ -1033,27 +1026,27 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.10098236796557 -113.10120446793367\n" + "... ... Writing output to CO_summary.xmlenergies -113.10098236796563 -113.10120446793371\n" ] }, { @@ -1088,17 +1081,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.19048884059936005\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 5 20:26:39 -113.101096 0.1070\n" + "Abs Gbar estimate 0.19048884062478258\n" ] }, { @@ -1115,7 +1098,7 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 5 05:21:55 -113.101096 0.1070\n" ] }, { @@ -1146,17 +1129,14 @@ "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1198,14 +1178,14 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\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", @@ -1218,59 +1198,62 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.10109580257983 -113.10120446793367\n" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "reject step\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" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "new radius 0.000383 \n" + "energies -113.1010958025798 -113.10120446793371\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "eigenvalues 20.00 20.00 20.00 \n" + "reject step\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Corrected Newton step: abs(D) = 0.02 \n" + "new radius 0.000383 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.19722918724991323\n" + "eigenvalues 20.00 20.00 20.00 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "Corrected Newton step: abs(D) = 0.02 \n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 6 20:27:30 -113.101151 0.1026\n" + "Abs Gbar estimate 0.1972291872762353\n" ] }, { @@ -1280,10 +1263,7 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 6 05:22:46 -113.101151 0.1026\n" ] }, { @@ -1293,15 +1273,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1313,15 +1293,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1333,15 +1313,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1353,6 +1333,9 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" ] }, @@ -1363,6 +1346,9 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" ] }, @@ -1373,17 +1359,17 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.10115073499112 -113.10120446793367\n" + "... ... Writing output to CO_summary.xmlenergies -113.10115073499117 -113.10120446793371\n" ] }, { @@ -1397,14 +1383,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "Energy prediction factor 1.3134242789707993\n" + "Energy prediction factor 1.3134242789289698\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Force prediction factor 0.9871071542321169\n" + "Force prediction factor 0.9871071542304929\n" ] }, { @@ -1446,7 +1432,8 @@ "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads" + " Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { @@ -1454,9 +1441,8 @@ "output_type": "stream", "text": [ "\n", - "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 7 20:28:20 -113.101164 0.1004\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 7 05:23:37 -113.101164 0.1004\n" ] }, { @@ -1464,10 +1450,31 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Writing output to CO_summary.xml" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + " Using 2 threads\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1499,15 +1506,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1520,7 +1527,24 @@ "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1542,9 +1566,6 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" ] }, @@ -1555,7 +1576,7 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.10116369011213 -113.10115073499112\n" + "... ... Writing output to CO_summary.xmlenergies -113.10116369011205 -113.10115073499117\n" ] }, { @@ -1569,14 +1590,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "Energy prediction factor 0.9946121484361168\n" + "Energy prediction factor 0.9946121303287676\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Force prediction factor -188.69764592296977\n" + "Force prediction factor -188.69767385629805\n" ] }, { @@ -1611,7 +1632,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.019708724384922695\n" + "Abs Gbar estimate 0.01970872443140029\n" ] }, { @@ -1619,9 +1640,16 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 8 20:29:09 -113.101178 0.0998\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 8 05:24:27 -113.101178 0.0998\n" ] }, { @@ -1629,7 +1657,14 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1641,9 +1676,6 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.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" ] }, @@ -1652,9 +1684,6 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" ] }, @@ -1667,6 +1696,16 @@ "... ... Writing output to CO_summary.xml" ] }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" + ] + }, { "name": "stdout", "output_type": "stream", @@ -1675,14 +1714,17 @@ "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1694,15 +1736,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -1734,7 +1776,7 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlenergies -113.10117777029024 -113.10116369011213\n" + "... ... Writing output to CO_summary.xmlenergies -113.10117777029018 -113.10116369011205\n" ] }, { @@ -1748,14 +1790,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "Energy prediction factor 3.652723756197851e-05\n" + "Energy prediction factor 3.652825996058873e-05\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Force prediction factor 0.0010674955609882744\n" + "Force prediction factor 0.0010677222361412\n" ] }, { @@ -1790,7 +1832,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.018835386963177325\n" + "Abs Gbar estimate 0.018835386890663882\n" ] }, { @@ -1807,7 +1849,7 @@ "text": [ "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 9 20:29:59 -113.101231 0.0993\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 9 05:25:17 -113.101231 0.0993\n" ] }, { @@ -1824,17 +1866,14 @@ "text": [ "\n", "... ... Saving data to CO.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" + "... ... Writing output to CO_summary.xml Using 2 threads" ] }, { "name": "stdout", "output_type": "stream", "text": [ - " Using 2 threads\n", + "\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" @@ -1845,9 +1884,6 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", - "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", "... ... Reading structure from CO.xyz" ] }, @@ -1860,6 +1896,16 @@ "... ... Writing output to CO_summary.xml" ] }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xml" + ] + }, { "name": "stdout", "output_type": "stream", @@ -1911,16 +1957,26 @@ "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml" + "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Reading structure from CO.xyz" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "energies -113.10123110034624 -113.10117777029024\n" + "\n", + "... ... Saving data to CO.orb\n", + "... ... Writing output to CO_summary.xmlenergies -113.1012311003462 -113.10117777029018\n" ] }, { @@ -1934,14 +1990,14 @@ "name": "stdout", "output_type": "stream", "text": [ - "Energy prediction factor 5.783959917815551e-05\n" + "Energy prediction factor 5.784281470888608e-05\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "Force prediction factor 0.0024740795150204544\n" + "Force prediction factor 0.0024740275284250964\n" ] }, { @@ -1976,7 +2032,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "Abs Gbar estimate 0.0156558113905628\n" + "Abs Gbar estimate 0.015655811291855427\n" ] }, { @@ -1986,7 +2042,7 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 10 20:30:48 -113.101425 0.0970\n" + "... ... Writing output to CO_summary.xmlGoodOldQuasiNewton: 10 05:26:07 -113.101425 0.0970\n" ] }, { @@ -1994,7 +2050,14 @@ "output_type": "stream", "text": [ " Using 2 threads\n", - "... ... Reading structure from CO.xyz\n", + "... ... Reading structure from CO.xyz" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] @@ -2006,7 +2069,14 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Writing output to CO_summary.xml" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" @@ -2059,7 +2129,14 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", + "... ... Writing output to CO_summary.xml" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" @@ -2082,15 +2159,15 @@ " Using 2 threads\n", "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", - "... ... Writing output to CO_summary.xml Using 2 threads\n", - "... ... Reading structure from CO.xyz" + "... ... Writing output to CO_summary.xml" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\n", + " Using 2 threads\n", + "... ... Reading structure from CO.xyz\n", "... ... Saving data to CO.orb\n", "... ... Writing output to CO_summary.xml" ] diff --git a/xtp-tutorials/single_point.html b/xtp-tutorials/single_point.html index ed8d7a3dc..f6953f3cf 100644 --- a/xtp-tutorials/single_point.html +++ b/xtp-tutorials/single_point.html @@ -213,7 +213,7 @@

Run the calcuation 
--113.0030460075142
+-113.00304600751419

diff --git a/xtp-tutorials/single_point.ipynb b/xtp-tutorials/single_point.ipynb index 3701c26bf..5b01f8f1e 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": "2024-08-28T20:31:35.966749Z", - "iopub.status.busy": "2024-08-28T20:31:35.966315Z", - "iopub.status.idle": "2024-08-28T20:31:36.377603Z", - "shell.execute_reply": "2024-08-28T20:31:36.377008Z" + "iopub.execute_input": "2024-08-30T05:26:56.565773Z", + "iopub.status.busy": "2024-08-30T05:26:56.565552Z", + "iopub.status.idle": "2024-08-30T05:26:57.010479Z", + "shell.execute_reply": "2024-08-30T05:26:57.009782Z" } }, "outputs": [], @@ -42,10 +42,10 @@ "execution_count": 2, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:31:36.380600Z", - "iopub.status.busy": "2024-08-28T20:31:36.380214Z", - "iopub.status.idle": "2024-08-28T20:31:36.383830Z", - "shell.execute_reply": "2024-08-28T20:31:36.383205Z" + "iopub.execute_input": "2024-08-30T05:26:57.014563Z", + "iopub.status.busy": "2024-08-30T05:26:57.013780Z", + "iopub.status.idle": "2024-08-30T05:26:57.017721Z", + "shell.execute_reply": "2024-08-30T05:26:57.017076Z" } }, "outputs": [], @@ -69,10 +69,10 @@ "execution_count": 3, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:31:36.386260Z", - "iopub.status.busy": "2024-08-28T20:31:36.385938Z", - "iopub.status.idle": "2024-08-28T20:31:36.391283Z", - "shell.execute_reply": "2024-08-28T20:31:36.390853Z" + "iopub.execute_input": "2024-08-30T05:26:57.020590Z", + "iopub.status.busy": "2024-08-30T05:26:57.020198Z", + "iopub.status.idle": "2024-08-30T05:26:57.025770Z", + "shell.execute_reply": "2024-08-30T05:26:57.025312Z" } }, "outputs": [], @@ -94,10 +94,10 @@ "execution_count": 4, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:31:36.393572Z", - "iopub.status.busy": "2024-08-28T20:31:36.393378Z", - "iopub.status.idle": "2024-08-28T20:31:36.396201Z", - "shell.execute_reply": "2024-08-28T20:31:36.395580Z" + "iopub.execute_input": "2024-08-30T05:26:57.028382Z", + "iopub.status.busy": "2024-08-30T05:26:57.028195Z", + "iopub.status.idle": "2024-08-30T05:26:57.031209Z", + "shell.execute_reply": "2024-08-30T05:26:57.030413Z" } }, "outputs": [], @@ -118,10 +118,10 @@ "execution_count": 5, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:31:36.398988Z", - "iopub.status.busy": "2024-08-28T20:31:36.398548Z", - "iopub.status.idle": "2024-08-28T20:31:36.401480Z", - "shell.execute_reply": "2024-08-28T20:31:36.401021Z" + "iopub.execute_input": "2024-08-30T05:26:57.034056Z", + "iopub.status.busy": "2024-08-30T05:26:57.033516Z", + "iopub.status.idle": "2024-08-30T05:26:57.036896Z", + "shell.execute_reply": "2024-08-30T05:26:57.036273Z" } }, "outputs": [], @@ -143,10 +143,10 @@ "execution_count": 6, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:31:36.403832Z", - "iopub.status.busy": "2024-08-28T20:31:36.403516Z", - "iopub.status.idle": "2024-08-28T20:31:36.406244Z", - "shell.execute_reply": "2024-08-28T20:31:36.405601Z" + "iopub.execute_input": "2024-08-30T05:26:57.039736Z", + "iopub.status.busy": "2024-08-30T05:26:57.039336Z", + "iopub.status.idle": "2024-08-30T05:26:57.042325Z", + "shell.execute_reply": "2024-08-30T05:26:57.041665Z" } }, "outputs": [], @@ -166,10 +166,10 @@ "execution_count": 7, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:31:36.408670Z", - "iopub.status.busy": "2024-08-28T20:31:36.408250Z", - "iopub.status.idle": "2024-08-28T20:31:40.425908Z", - "shell.execute_reply": "2024-08-28T20:31:40.425288Z" + "iopub.execute_input": "2024-08-30T05:26:57.045148Z", + "iopub.status.busy": "2024-08-30T05:26:57.044754Z", + "iopub.status.idle": "2024-08-30T05:27:01.085906Z", + "shell.execute_reply": "2024-08-30T05:27:01.085250Z" } }, "outputs": [ @@ -186,7 +186,7 @@ { "data": { "text/plain": [ - "-113.0030460075142" + "-113.00304600751419" ] }, "execution_count": 7, @@ -212,10 +212,10 @@ "execution_count": 8, "metadata": { "execution": { - "iopub.execute_input": "2024-08-28T20:31:40.458767Z", - "iopub.status.busy": "2024-08-28T20:31:40.458139Z", - "iopub.status.idle": "2024-08-28T20:31:40.645430Z", - "shell.execute_reply": "2024-08-28T20:31:40.644728Z" + "iopub.execute_input": "2024-08-30T05:27:01.120677Z", + "iopub.status.busy": "2024-08-30T05:27:01.120138Z", + "iopub.status.idle": "2024-08-30T05:27:01.321167Z", + "shell.execute_reply": "2024-08-30T05:27:01.320486Z" } }, "outputs": [