diff --git a/cmmde_gui/geom.xyz b/cmmde_gui/geom.xyz new file mode 100644 index 0000000..8f9f55e --- /dev/null +++ b/cmmde_gui/geom.xyz @@ -0,0 +1,38 @@ +Al12 O18 +1.0 +4.805028 0.000000 0.000000 +-2.402514 4.161276 0.000000 +0.000000 0.000000 13.116254 +Al O +12 18 +direct +0.000000 0.000000 0.147904 Al +0.333333 0.666667 0.018763 Al +0.333333 0.666667 0.314571 Al +0.666667 0.333333 0.185429 Al +0.666667 0.333333 0.481237 Al +0.000000 0.000000 0.352096 Al +0.000000 0.000000 0.647904 Al +0.333333 0.666667 0.518763 Al +0.333333 0.666667 0.814571 Al +0.666667 0.333333 0.685429 Al +0.666667 0.333333 0.981237 Al +0.000000 0.000000 0.852096 Al +0.306146 0.000000 0.250000 O +0.666667 0.027187 0.083333 O +0.000000 0.306146 0.250000 O +0.693854 0.693854 0.250000 O +0.972813 0.639479 0.083333 O +0.360521 0.333333 0.083333 O +0.972813 0.333333 0.583333 O +0.333333 0.360521 0.416667 O +0.666667 0.639479 0.583333 O +0.360521 0.027187 0.583333 O +0.639479 0.972813 0.416667 O +0.027187 0.666667 0.416667 O +0.639479 0.666667 0.916667 O +0.000000 0.693854 0.750000 O +0.333333 0.972813 0.916667 O +0.027187 0.360521 0.916667 O +0.306146 0.306146 0.750000 O +0.693854 0.000000 0.750000 O diff --git a/cmmde_gui/gui.py b/cmmde_gui/gui.py index 6b8f2b3..1f9a144 100755 --- a/cmmde_gui/gui.py +++ b/cmmde_gui/gui.py @@ -30,7 +30,7 @@ def cmmde_gui(): # Terminal widget TextArea= pn.widgets.TextAreaInput(value = "Computational Molecular and Material Design Environment\n Authors:\n Universitas Pertamina\n Institut Teknologi Sumatera\n Masyarakat Komputasi Indonesia\n\n", - height = 500 + height = 500, disabled=True ) # CMMDE software options software_btn = pn.widgets.Select(name="Software selections",value='Orca',options=['Orca','GROMACS','Dcdftbmd','Quantum Espresso']) @@ -45,26 +45,43 @@ def cmmde_gui(): method_btn = pn.widgets.Select(name="Method selections",value='GFN2-xTB',options=['GFN2-xTB','GFN1-xTB','DFTB2','DFTB2-gammah','DFTB3','DFTB3-diag']) method = {'GFN2-xTB':'XTB2', 'GFN1-xTB':'XTB1','DFTB2':'DFTB2','DFTB2-gammah':'DFTB2_gammah','DFTB3':'DFTB3','DFTB3-diag':'DFTB3-diag'} -# Name your molecule/Materialmaterial +# Name your molecule/Material Name_input = pn.widgets.TextInput(name="Molecule name") + id_input = pn.widgets.TextInput(name="Input your name") + workdir = os.getenv("HOME") + "/" + "scr" + + +# File input (if you don't want to draw the structure) + FileInput = pn.widgets.FileInput(title='Input structure',accept='.xyz, .vasp, CONTCAR, POSCAR, .pdb') + def fileinput(event): + if FileInput.value is not None: + FileInput.save("geom.xyz") + FileInput.param.watch(fileinput,'value') # CMMDE running button Run_btn = pn.widgets.Button(name="Run CMMDE!",button_type='primary') # RunMessage = pn.widgets.StaticText() - + charge = pn.widgets.TextInput(name="Charge",value="0") + mult = pn.widgets.TextInput(name="Spin multiplicity",value="1") def run(event): # RunMessage.value = " " # terminal.clear() - unik = str(uuid.uuid4().hex) + # unik = str(uuid.uuid4().hex) + + Folder = workdir + "/" + id_input.value + "/" + Name_input.value - Folder = Name_input.value + "_" + unik - os.makedirs(Folder) os.chdir(Folder) job_list = [job[i] for i in job_btn.value] jobs = ",".join(job_list) - cmd = subprocess.run(["cmmde.py","-i","{}".format(editor.value),"-s","{}".format(software[software_btn.value]),"-j","{}".format(jobs),"-m","{}".format(method[method_btn.value])]) + if editor == JSMEEditor(value=" "): + geom = save(FileInput.filename) + + else: + geom = editor.value + TextArea.value = TextArea.value + "\n" + "Mempersiapkan Struktur 3 Dimensi!" + cmd = subprocess.run(["cmmde.py","-i","{}".format(geom),"-s","{}".format(software[software_btn.value]),"-j","{}".format(jobs),"-m","{}".format(method[method_btn.value]),"-c","{}".format(charge.value),"-mult","{}".format(mult.value)],capture_output=True,text=True) #terminal.subprocess.run("cmmde.py","-i{}".format(editor.value),"-s{}".format(software[software_btn.value]), "-j{}".format(jobs), "-m{}".format(method[method_btn.value])) TextArea.value = TextArea.value + "\n" + "Perhitungan anda telah tersubmit!" @@ -75,9 +92,22 @@ def cmmde_gui(): Run_btn.on_click(run) -# Upload structure button +# Check directory button + checkdir_btn = pn.widgets.Button(name="Generate work directory",type="primary") + TextWarning = pn.widgets.StaticText() + def checkdir(event): + Folder = workdir + "/" + id_input.value + "/" + Name_input.value + isExist = os.path.exists(Folder) + TextWarning.value = "" + if isExist: + TextWarning.value = "Directory exists! Change the molecule name!" + else: + os.makedirs(Folder) + TextWarning.value = "Successfully create the directory!" + + checkdir_btn.on_click(checkdir) + - structure_input = pn.widgets.FileInput() # Post calculations @@ -96,6 +126,8 @@ def cmmde_gui(): TextArea.value = TextArea.value + "\n" + cmd.stdout # terminal.subprocess.run("cmmdepost.py","-j{}".format(post_calc[post_btn.value]),"-s{}".format(post_software[post_software_btn.value])) else: + Folder = workdir + "/" + id_input.value + "/" + Name_input.value + os.chdir(Folder) os.makedirs(post_calc[post_btn.value]) os.chdir(post_calc[post_btn.value]) cmd = subprocess.run(["cmmde.py","-i","{}".format("../cmmd.xyz"),"-s","{}".format(post_software[post_software_btn.value]),"-j","{}".format(post_calc[post_btn.value]),"-m","{}".format(post_method[post_method_btn.value])],capture_output=True,text=True) @@ -103,7 +135,7 @@ def cmmde_gui(): TextArea.value = TextArea.value + "\n" + cmd.stdout runpost_btn = pn.widgets.Button(name="Run post calculation!",button_type='primary') runpost_btn.on_click(post_calculation) -# Check the progress +# Check the queue progress def progress(event): # terminal.clear() # terminal.subprocess.run("squeue") @@ -112,27 +144,70 @@ def cmmde_gui(): - Progress_btn = pn.widgets.Button(name="Check calculation",button_type='primary') + Progress_btn = pn.widgets.Button(name="Check queue",button_type='primary') Progress_btn.on_click(progress) -# Check the output - def check_out(event): - cmd = subprocess.run(["tail","-f","cmmd.out"],capture_output=True,text=True) - cmd.stdout - checkout_btn = pn.widgets.Button(name="Check output",button_type='primary') - checkout_btn.on_click(check_out) + +# Check the calculation progress + def calc_progress(event): + cmd = subprocess.run(["tail", "-n", "10", "cmmd.out"],capture_output=True,text=True) + TextArea.value = TextArea.value + "\n" + cmd.stdout + Checkcalc_btn = pn.widgets.Button(name="Check calculation",button_type='primary') + Checkcalc_btn.on_click(calc_progress) +# # Download Button + download_xyz = pn.widgets.FileDownload(file="cmmd.xyz",filename="cmmd.xyz") + download_slab = pn.widgets.FileDownload(file="slab.vasp",filename="slab.vasp") + + +# Slab Builder + hkl_input = pn.widgets.TextInput(name="Miller index (hkl)",placeholder="Example: 100") + size_input = pn.widgets.TextInput(name="Dimension",placeholder="Example: 2x2") + layer_input = pn.widgets.TextInput(name="Layer",placeholder="Example: 2") + slabbuilder_btn = pn.widgets.Button(name="Build it!",button_type="primary") + def slab_builder(event): + Folder = workdir + "/" + id_input.value + "/" + Name_input.value + os.chdir(Folder) + os.system("mv geom.xyz POSCAR") + hkl = hkl_input.value + size = size_input.value + layer = layer_input.value + cmd = subprocess.run(["cmmdepre.py","-j","surface","-hkl","{}".format(hkl),"-s","{}".format(size),"-n","{}".format(layer),"-i","POSCAR"]) + os.system("mv slab_{}.xyz cmmd.xyz".format(hkl)) + os.system("mv slab_{}.vasp slab.vasp".format(hkl)) + cmd = subprocess.run(["echo","({})-surface construction done!".format(hkl)],capture_output=True,text=True) + TextArea.value = TextArea.value + "\n" + cmd.stdout + # xyzview = py3Dmol.view() + + + # with open('slab_{}.xyz'.format(hkl),'r') as f: + # xyz = f.read() + # xyzview.addModel(xyz,'xyz') + # xyzview.setStyle('stick') + # xyzviewer.object = xyzview + slabbuilder_btn.on_click(slab_builder) +# Solution Builder + # fileinput_solute = pn.widgets.FileInput(accept=".xyz",multiple=True) + # fileinput_solvent = pn.widgets.FileInput(accept=".xyz") + # def SolutionBuilder(event): + # solute = fileinput_solute.value + # solvent = fileinput_solute.value + + + # Visualize the results xyzview = py3Dmol.view() - xyzview.setBackgroundColor('0xeeeeee') - xyzview.zoomTo() + xyzviewer = Py3DMol(xyzview, height=400, sizing_mode="stretch_width",name="CMMDE viewer") def visualize(event): + xyzview = py3Dmol.view() + + Folder = workdir + "/" + id_input.value + "/" + Name_input.value + os.chdir(Folder) with open('cmmd.xyz','r') as f: xyz = f.read() xyzview.addModel(xyz,'xyz') xyzview.setStyle('stick') xyzviewer.object = xyzview - # xyzviewer.object = xyzview visual_btn = pn.widgets.Button(name="Visualize!", button_type='primary') visual_btn.on_click(visualize) @@ -161,8 +236,8 @@ def cmmde_gui(): return pn.template.MaterialTemplate( site="CMMDE-GUI", title="CMMDE Editor", - main=[editor, TextArea, visual_btn, pn.Tabs(xyzviewer)], - sidebar=[pn.Row(software_btn),Name_input,pn.Card(job_btn,method_btn,pn.Row(Run_btn,Progress_btn),title="Main Calculation",collapsed=True),pn.Card(post_btn,post_software_btn,post_method_btn,pn.Row(runpost_btn,Progress_btn),title="Post Calculation",collapsed=True)], + main=[editor, TextArea, pn.Tabs(xyzviewer)], + sidebar=[pn.Card(id_input,Name_input,charge,mult,checkdir_btn,TextWarning,pn.Card(FileInput,title="Upload molecule",collapsed=True),pn.Card(pn.Card(FileInput,title="Unit cell",collapsed=True),hkl_input,size_input,layer_input,pn.Row(slabbuilder_btn,visual_btn),pn.Row(download_xyz,download_slab),title="Surface Builder",collapsed=True),title="Pre-Calculation",collapsed=True),pn.Card(pn.Card(software_btn,job_btn,method_btn,pn.Row(Run_btn,Progress_btn),pn.Row(Checkcalc_btn,visual_btn),title="General calculation",collapsed=True),title="Main Calculation",collapsed=True),pn.Card(post_software_btn,post_btn,post_method_btn,pn.Row(runpost_btn,Progress_btn),pn.Row(Checkcalc_btn,visual_btn),title="Post-Calculation",collapsed=True)], header_background=accent, accent_base_color=accent ) diff --git a/cmmde_gui/molekul/cmmd.engrad b/cmmde_gui/molekul/cmmd.engrad deleted file mode 100644 index 698ed7c..0000000 --- a/cmmde_gui/molekul/cmmd.engrad +++ /dev/null @@ -1,102 +0,0 @@ -# -# Number of atoms -# - 22 -# -# The current total energy in Eh -# - -24.300689883530 -# -# The current gradient in Eh/bohr -# - -0.000078011731 - 0.000077990155 - -0.000172228341 - 0.000077300972 - -0.000042371283 - 0.000161175655 - -0.000052245246 - -0.000103228073 - 0.000049462422 - 0.000001820626 - 0.000105051957 - 0.000094782729 - 0.000086221104 - -0.000080609774 - -0.000172014815 - -0.000078903466 - 0.000042802807 - 0.000160254314 - 0.000050604245 - 0.000099415702 - 0.000049911283 - -0.000002512022 - -0.000100677629 - 0.000095940374 - 0.000056324030 - -0.000026054592 - 0.000017365028 - -0.000013951222 - -0.000000307285 - -0.000009022819 - 0.000004009247 - 0.000094374895 - -0.000051467186 - -0.000008807355 - -0.000037453860 - -0.000046442953 - 0.000063131670 - -0.000001043091 - -0.000026363600 - 0.000023364226 - 0.000005993197 - -0.000031768002 - -0.000049385865 - -0.000001522204 - 0.000014911885 - 0.000012879917 - -0.000000298953 - -0.000007152993 - -0.000062772195 - 0.000028037742 - 0.000014978945 - -0.000006117115 - -0.000093207811 - -0.000053946988 - 0.000010826250 - 0.000036672974 - -0.000043812282 - -0.000063088326 - 0.000003364246 - -0.000026478385 - -0.000022753307 - -0.000009224066 - -0.000032077644 - 0.000052065564 - 0.000002294948 - 0.000013993374 -# -# The atomic numbers and current coordinates in Bohr -# - 6 -3.1707575 0.2177972 1.6020414 - 6 -2.8099636 -1.9153359 -0.2995915 - 6 -0.1693597 -1.4539744 -1.3830761 - 6 1.9809828 -2.5062842 0.2758215 - 6 3.1608987 -0.2282573 1.6062985 - 6 2.8030447 1.9100763 -0.2900301 - 6 0.1641039 1.4516803 -1.3788482 - 6 -1.9888064 2.4994425 0.2795973 - 1 -2.1624375 -0.2154170 3.3453092 - 1 -5.1516399 0.5292905 2.0710045 - 1 -4.2110958 -1.7429666 -1.8049678 - 1 -3.0006371 -3.7835331 0.5439859 - 1 -0.0290829 -2.2380751 -3.2862394 - 1 3.3966523 -3.4147175 -0.9171384 - 1 1.2960176 -3.9106360 1.6159815 - 1 5.1410759 -0.5410329 2.0774044 - 1 2.1499317 0.2001714 3.3492010 - 1 4.2064587 1.7419051 -1.7937487 - 1 2.9924414 3.7759296 0.5590142 - 1 0.0267864 2.2409994 -3.2800674 - 1 -3.4027000 3.4110120 -0.9131000 - 1 -1.3059498 3.9002107 1.6245537 diff --git a/cmmde_gui/molekul/cmmd.gbw b/cmmde_gui/molekul/cmmd.gbw deleted file mode 100644 index c7a92ae..0000000 Binary files a/cmmde_gui/molekul/cmmd.gbw and /dev/null differ diff --git a/cmmde_gui/molekul/cmmd.in b/cmmde_gui/molekul/cmmd.in deleted file mode 100644 index 83e0fa1..0000000 --- a/cmmde_gui/molekul/cmmd.in +++ /dev/null @@ -1,8 +0,0 @@ -#CMMDE generated Orca input file -!XTB2 opt -%pal - nprocs 1 -end - -*xyzfile 0 1 geom.xyz - diff --git a/cmmde_gui/molekul/cmmd.opt b/cmmde_gui/molekul/cmmd.opt deleted file mode 100644 index e458488..0000000 --- a/cmmde_gui/molekul/cmmd.opt +++ /dev/null @@ -1,3373 +0,0 @@ - -$orca_opt_file - -$trust - 0.300000000000 - -$epredict - 0.000000000000 - -$ediffsc - 1000.000000000000 - -$ctyp - 3 - -$coordinates - 7 66 - -3.26023112 0.22661596 1.53799141 -2.80601654 -1.92642462 -0.30258295 - -0.16170387 -1.44690661 -1.34608972 1.97468822 -2.50235645 0.31225835 - 3.24713531 -0.23559216 1.54485111 2.79809859 1.92011293 -0.29337998 - 0.15546777 1.44344841 -1.34257483 -1.98039519 2.49593138 0.31698266 - -2.38145177 -0.19416936 3.36562114 -5.27450910 0.55792274 1.86408255 - -4.18993858 -1.82536206 -1.84369241 -3.00173548 -3.77661768 0.59790935 - 0.00236216 -2.23605624 -3.25373046 3.34528769 -3.48391800 -0.89608924 - 1.32267601 -3.86694659 1.72161610 5.26198021 -0.56604857 1.87309654 - 2.36578594 0.17814448 3.37289659 4.18462845 1.82031649 -1.83227846 - 2.99360966 3.76941782 0.60919101 -0.00665184 2.23658537 -3.24877937 - -3.34644042 3.48733840 -0.88775554 -1.32668223 3.85284923 1.73386152 - - -3.22979060 0.21741003 1.56257581 -2.81111516 -1.92799150 -0.31023879 - -0.16459085 -1.45157347 -1.36600578 1.97406380 -2.50624483 0.30203269 - 3.21772468 -0.22686536 1.56837106 2.80394870 1.92210015 -0.30114041 - 0.15890423 1.44870120 -1.36224100 -1.98067844 2.49971234 0.30663533 - -2.30680920 -0.21311389 3.35694971 -5.22942680 0.54066319 1.94238409 - -4.20178030 -1.80712572 -1.83303255 -2.99760793 -3.78231009 0.56769322 - -0.00460122 -2.23535137 -3.26962469 3.35616855 -3.48069350 -0.88411053 - 1.29588970 -3.86701203 1.69065717 5.21707559 -0.55014995 1.95117780 - 2.29162112 0.19774021 3.36232992 4.19718929 1.80274195 -1.82171279 - 2.99020454 3.77515275 0.57961075 0.00107924 2.23673187 -3.26425469 - -3.35937768 3.48235474 -0.87673806 -1.30212739 3.85340817 1.70208712 - - -3.19154404 0.20891780 1.58534558 -2.81168522 -1.92428931 -0.31578892 - -0.16629835 -1.45374975 -1.38289775 1.97227391 -2.50498836 0.29254046 - 3.18064596 -0.21889477 1.59020822 2.80487411 1.91874896 -0.30670197 - 0.16095185 1.45128433 -1.37887844 -1.97949416 2.49830222 0.29691154 - -2.21823153 -0.23127812 3.34571057 -5.17876618 0.52525069 2.01979597 - -4.21022258 -1.77570600 -1.82385654 -2.99287417 -3.78726243 0.53998729 - -0.01006848 -2.23369806 -3.28545475 3.37173107 -3.46456775 -0.87710405 - 1.26930510 -3.86909128 1.66285992 5.16698060 -0.53597251 2.02825892 - 2.20353901 0.21635695 3.34958168 4.20582806 1.77242210 -1.81274486 - 2.98549774 3.78000139 0.55289731 0.00707362 2.23597132 -3.27963601 - -3.37632737 3.46400895 -0.87096422 -1.27722509 3.85651852 1.67333544 - - -3.18049239 0.20724895 1.59216943 -2.81175810 -1.92121811 -0.31555232 - -0.16670532 -1.45404496 -1.38537060 1.97312415 -2.50328134 0.29006400 - 3.17003013 -0.21742106 1.59673273 2.80497313 1.91577553 -0.30641168 - 0.16142253 1.45165685 -1.38125007 -1.98050086 2.49653117 0.29431467 - -2.19056700 -0.23596286 3.34244846 -5.16478943 0.52176020 2.04315579 - -4.21135114 -1.75891992 -1.82168147 -2.99557215 -3.78861949 0.53145270 - -0.01214475 -2.23393372 -3.28859755 3.37966478 -3.45210301 -0.87976619 - 1.26678230 -3.87405875 1.65350328 5.15333856 -0.53288287 2.05131326 - 2.17618465 0.22109414 3.34594969 4.20689305 1.75626576 -1.81068310 - 2.98801851 3.78124607 0.54496015 0.00932340 2.23652923 -3.28260624 - -3.38465661 3.45048340 -0.87422462 -1.27525357 3.86213968 1.66348506 - - -3.17380696 0.20780291 1.59747972 -2.81173724 -1.91786613 -0.31272998 - -0.16716612 -1.45420237 -1.38468347 1.97532641 -2.50205620 0.28768178 - 3.16372511 -0.21815027 1.60180198 2.80493878 1.91250882 -0.30347811 - 0.16191703 1.45186107 -1.38047238 -1.98285877 2.49524368 0.29177925 - 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,#########################################, ''#####, - ,#############################################,, '####, - ,##################################################,,,,####, - ,###########'''' ''''############################### - ,#####'' ,,,,##########,,,, '''####''' '#### - ,##' ,,,,###########################,,, '## - ' ,,###'''' '''############,,, - ,,##'' '''############,,,, ,,,,,,###'' - ,#'' '''#######################''' - ' ''''####'''' - ,#######, #######, ,#######, ## - ,#' '#, ## ## ,#' '#, #''# ###### ,####, - ## ## ## ,#' ## #' '# # #' '# - ## ## ####### ## ,######, #####, # # - '#, ,#' ## ## '#, ,#' ,# #, ## #, ,# - '#######' ## ## '#######' #' '# #####' # '####' - - - - ####################################################### - # -***- # - # Department of theory and spectroscopy # - # Directorship and core code : Frank Neese # - # Max Planck Institute fuer Kohlenforschung # - # Kaiser Wilhelm Platz 1 # - # D-45470 Muelheim/Ruhr # - # Germany # - # # - # All rights reserved # - # -***- # - ####################################################### - - - Program Version 5.0.2 - RELEASE - - - - With contributions from (in alphabetic order): - Daniel Aravena : Magnetic Suceptibility - Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) - Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum - Ute Becker : Parallelization - Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD - Martin Brehm : Molecular dynamics - Dmytro Bykov : SCF Hessian - Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE - Dipayan Datta : RHF DLPNO-CCSD density - Achintya Kumar Dutta : EOM-CC, STEOM-CC - Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI - Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme - Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization - Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods - Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals - Lee Huntington : MR-EOM, pCC - Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM - Marcus Kettner : VPT2 - Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K - Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian - Martin Krupicka : Initial AUTO-CI - Lucas Lang : DCDCAS - Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC - Dagmar Lenk : GEPOL surface, SMD - Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization - Dimitrios Manganas : Further ROCIS development; embedding schemes - Dimitrios Pantazis : SARC Basis sets - Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients - Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS - Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient - Christoph Reimann : Effective Core Potentials - Marius Retegan : Local ZFS, SOC - Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples - Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB - Michael Roemelt : Original ROCIS implementation - Masaaki Saitow : Open-shell DLPNO-CCSD energy and density - Barbara Sandhoefer : DKH picture change effects - Avijit Sen : IP-ROCIS - Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI - Bernardo de Souza : ESD, SOC TD-DFT - Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response - Willem Van den Heuvel : Paramagnetic NMR - Boris Wezisla : Elementary symmetry handling - Frank Wennmohs : Technical directorship - - - We gratefully acknowledge several colleagues who have allowed us to - interface, adapt or use parts of their codes: - Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization, - C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF - Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods - Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG - Ulf Ekstrom : XCFun DFT Library - Mihaly Kallay : mrcc (arbitrary order and MRCC methods) - Jiri Pittner, Ondrej Demel : Mk-CCSD - Frank Weinhold : gennbo (NPA and NBO analysis) - Christopher J. Cramer and Donald G. Truhlar : smd solvation model - Lars Goerigk : TD-DFT with DH, B97 family of functionals - V. Asgeirsson, H. Jonsson : NEB implementation - FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT - MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM, - LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT, - nearIR, NL-DFT gradient (VV10), updates on ESD, - ML-optimized integration grids - S Lehtola, MJT Oliveira, MAL Marques : LibXC Library - Liviu Ungur et al : ANISO software - - - Your calculation uses the libint2 library for the computation of 2-el integrals - For citations please refer to: http://libint.valeyev.net - - Your ORCA version has been built with support for libXC version: 5.1.0 - For citations please refer to: https://tddft.org/programs/libxc/ - - This ORCA versions uses: - CBLAS interface : Fast vector & matrix operations - LAPACKE interface : Fast linear algebra routines - SCALAPACK package : Parallel linear algebra routines - Shared memory : Shared parallel matrices - BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED - Core in use : SkylakeX - Copyright (c) 2011-2014, The OpenBLAS Project - - - - -*************************************** -The coordinates will be read from file: geom.xyz -*************************************** - - -Your calculation utilizes the semiempirical GFN2-xTB method -Please cite in your paper: -C. Bannwarth, Ehlert S., S. Grimme, J. Chem. Theory Comput., 15, (2019), 1652. - - -================================================================================ - -================================================================================ - WARNINGS - Please study these warnings very carefully! -================================================================================ - - -WARNING: Geometry Optimization - ===> : Switching off AutoStart - For restart on a previous wavefunction, please use MOREAD - -WARNING: Found dipole moment calculation with XTB calculation - ===> : Switching off dipole moment calculation - - -WARNING: TRAH-SCF for XTB is not implemented! - ===> : Turning TRAH off! - -================================================================================ - INPUT FILE -================================================================================ -NAME = cmmd.in -| 1> #CMMDE generated Orca input file -| 2> !XTB2 opt -| 3> %pal -| 4> nprocs 1 -| 5> end -| 6> -| 7> *xyzfile 0 1 geom.xyz -| 8> -| 9> -| 10> ****END OF INPUT**** -================================================================================ - - ***************************** - * Geometry Optimization Run * - ***************************** - -Geometry optimization settings: -Update method Update .... BFGS -Choice of coordinates CoordSys .... Z-matrix Internals -Initial Hessian InHess .... Almoef's Model - -Convergence Tolerances: -Energy Change TolE .... 5.0000e-06 Eh -Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr -RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr -Max. Displacement TolMAXD .... 4.0000e-03 bohr -RMS Displacement TolRMSD .... 2.0000e-03 bohr -Strict Convergence .... False ------------------------------------------------------------------------------- - ORCA OPTIMIZATION COORDINATE SETUP ------------------------------------------------------------------------------- - -The optimization will be done in new redundant internal coordinates -Making redundant internal coordinates ... (new redundants) done -Evaluating the initial hessian ... (Almloef) done -Evaluating the coordinates ... done -Calculating the B-matrix .... done -Calculating the G-matrix .... done -Diagonalizing the G-matrix .... done -The first mode is .... 92 -The number of degrees of freedom .... 60 - - ----------------------------------------------------------------- - Redundant Internal Coordinates - - - ----------------------------------------------------------------- - Definition Initial Value Approx d2E/dq - ----------------------------------------------------------------- - 1. B(C 1,C 0) 1.5181 0.390317 - 2. B(C 2,C 1) 1.5256 0.379696 - 3. B(C 3,C 2) 1.5363 0.365056 - 4. B(C 4,C 3) 1.5224 0.384156 - 5. B(C 5,C 4) 1.5179 0.390557 - 6. B(C 6,C 5) 1.5256 0.379659 - 7. B(C 6,C 2) 1.5387 0.361834 - 8. B(C 7,C 6) 1.5359 0.365606 - 9. B(C 7,C 0) 1.5226 0.383896 - 10. B(H 8,C 0) 1.0960 0.352262 - 11. B(H 9,C 0) 1.0939 0.354941 - 12. B(H 10,C 1) 1.0974 0.350461 - 13. B(H 11,C 1) 1.0938 0.355110 - 14. B(H 12,C 2) 1.0959 0.352391 - 15. B(H 13,C 3) 1.0976 0.350192 - 16. B(H 14,C 3) 1.0939 0.354925 - 17. B(H 15,C 4) 1.0943 0.354419 - 18. B(H 16,C 4) 1.0960 0.352236 - 19. B(H 17,C 5) 1.0974 0.350435 - 20. B(H 18,C 5) 1.0938 0.355046 - 21. B(H 19,C 6) 1.0959 0.352358 - 22. B(H 20,C 7) 1.0974 0.350479 - 23. B(H 21,C 7) 1.0943 0.354491 - 24. A(C 1,C 0,H 9) 112.0719 0.325890 - 25. A(C 7,C 0,H 9) 111.9598 0.325003 - 26. A(C 1,C 0,H 8) 110.2738 0.325485 - 27. A(H 8,C 0,H 9) 107.8663 0.289182 - 28. A(C 1,C 0,C 7) 104.4326 0.367802 - 29. A(C 7,C 0,H 8) 110.2417 0.324598 - 30. A(C 0,C 1,H 11) 112.1663 0.325916 - 31. A(C 2,C 1,H 11) 113.1680 0.324441 - 32. A(C 0,C 1,H 10) 109.5460 0.325210 - 33. A(C 2,C 1,H 10) 109.5737 0.323740 - 34. A(C 0,C 1,C 2) 104.6331 0.367108 - 35. A(H 10,C 1,H 11) 107.7094 0.288971 - 36. A(C 1,C 2,H 12) 110.0418 0.324032 - 37. A(C 1,C 2,C 6) 105.3641 0.362379 - 38. A(C 3,C 2,C 6) 106.2855 0.359957 - 39. A(C 3,C 2,H 12) 109.2292 0.321950 - 40. A(C 1,C 2,C 3) 114.0636 0.362929 - 41. A(C 6,C 2,H 12) 111.7932 0.321483 - 42. A(H 13,C 3,H 14) 107.0501 0.288913 - 43. A(C 4,C 3,H 14) 111.5621 0.325037 - 44. A(C 2,C 3,H 14) 113.4106 0.322328 - 45. A(C 2,C 3,H 13) 108.9983 0.321620 - 46. A(C 2,C 3,C 4) 106.4852 0.363654 - 47. A(C 4,C 3,H 13) 109.2809 0.324321 - 48. A(C 3,C 4,H 15) 111.9027 0.324960 - 49. A(H 15,C 4,H 16) 107.8439 0.289112 - 50. A(C 5,C 4,H 16) 110.4193 0.325514 - 51. A(C 3,C 4,H 16) 110.3244 0.324631 - 52. A(C 5,C 4,H 15) 111.9833 0.325845 - 53. A(C 3,C 4,C 5) 104.3791 0.367883 - 54. A(C 4,C 5,C 6) 104.6233 0.367141 - 55. A(H 17,C 5,H 18) 107.6880 0.288960 - 56. A(C 6,C 5,H 18) 113.1740 0.324427 - 57. A(C 4,C 5,H 18) 112.1930 0.325939 - 58. A(C 6,C 5,H 17) 109.5629 0.323731 - 59. A(C 4,C 5,H 17) 109.5558 0.325239 - 60. A(C 5,C 6,C 7) 113.9855 0.363016 - 61. A(C 5,C 6,H 19) 110.0846 0.324022 - 62. A(C 2,C 6,H 19) 111.7797 0.321478 - 63. A(C 2,C 6,C 7) 106.3130 0.360050 - 64. A(C 2,C 6,C 5) 105.3537 0.362374 - 65. A(C 7,C 6,H 19) 109.2574 0.322024 - 66. A(H 20,C 7,H 21) 107.0134 0.288895 - 67. A(C 0,C 7,C 6) 106.4978 0.363705 - 68. A(C 6,C 7,H 21) 113.3969 0.322343 - 69. A(C 0,C 7,H 21) 111.5547 0.324935 - 70. A(C 6,C 7,H 20) 109.0230 0.321742 - 71. A(C 0,C 7,H 20) 109.3044 0.324328 - 72. D(H 10,C 1,C 0,C 7) -81.1539 0.012111 - 73. D(H 11,C 1,C 0,C 7) 159.2956 0.012111 - 74. D(C 2,C 1,C 0,C 7) 36.2409 0.012111 - 75. D(C 2,C 1,C 0,H 8) -82.1782 0.012111 - 76. D(C 2,C 1,C 0,H 9) 157.6426 0.012111 - 77. D(H 10,C 1,C 0,H 9) 40.2478 0.012111 - 78. D(H 11,C 1,C 0,H 8) 40.8765 0.012111 - 79. D(H 10,C 1,C 0,H 8) 160.4270 0.012111 - 80. D(H 11,C 1,C 0,H 9) -79.3027 0.012111 - 81. D(C 6,C 2,C 1,H 10) 85.9913 0.011491 - 82. D(C 3,C 2,C 1,H 11) -37.6081 0.011491 - 83. D(C 3,C 2,C 1,C 0) 84.7958 0.011491 - 84. D(C 6,C 2,C 1,C 0) -31.3845 0.011491 - 85. D(C 6,C 2,C 1,H 11) -153.7884 0.011491 - 86. D(C 3,C 2,C 1,H 10) -157.8284 0.011491 - 87. D(H 12,C 2,C 1,H 10) -34.6773 0.011491 - 88. D(H 12,C 2,C 1,H 11) 85.5430 0.011491 - 89. D(H 12,C 2,C 1,C 0) -152.0531 0.011491 - 90. D(H 14,C 3,C 2,C 6) 131.0368 0.010671 - 91. D(H 14,C 3,C 2,C 1) 15.3940 0.010671 - 92. D(H 13,C 3,C 2,H 12) 10.9451 0.010671 - 93. D(H 13,C 3,C 2,C 6) -109.8209 0.010671 - 94. D(H 13,C 3,C 2,C 1) 134.5364 0.010671 - 95. D(C 4,C 3,C 2,C 6) 7.9594 0.010671 - 96. D(C 4,C 3,C 2,H 12) 128.7254 0.010671 - 97. D(H 14,C 3,C 2,H 12) -108.1972 0.010671 - 98. D(C 4,C 3,C 2,C 1) -107.6834 0.010671 - 99. D(C 5,C 4,C 3,C 2) -27.3583 0.011749 - 100. D(C 5,C 4,C 3,H 13) 90.2351 0.011749 - 101. D(C 5,C 4,C 3,H 14) -151.5850 0.011749 - 102. D(H 16,C 4,C 3,H 14) -32.9624 0.011749 - 103. D(H 16,C 4,C 3,H 13) -151.1422 0.011749 - 104. D(H 16,C 4,C 3,C 2) 91.2644 0.011749 - 105. D(H 15,C 4,C 3,H 14) 87.1110 0.011749 - 106. D(H 15,C 4,C 3,H 13) -31.0689 0.011749 - 107. D(H 15,C 4,C 3,C 2) -148.6622 0.011749 - 108. D(H 18,C 5,C 4,H 16) 40.9243 0.012125 - 109. D(H 18,C 5,C 4,H 15) -79.2672 0.012125 - 110. D(H 18,C 5,C 4,C 3) 159.4823 0.012125 - 111. D(H 17,C 5,C 4,H 16) 160.4715 0.012125 - 112. D(H 17,C 5,C 4,H 15) 40.2800 0.012125 - 113. D(H 17,C 5,C 4,C 3) -80.9705 0.012125 - 114. D(C 6,C 5,C 4,C 3) 36.4112 0.012125 - 115. D(C 6,C 5,C 4,H 16) -82.1468 0.012125 - 116. D(C 6,C 5,C 4,H 15) 157.6617 0.012125 - 117. D(H 19,C 6,C 5,H 17) -34.7375 0.011489 - 118. D(H 19,C 6,C 5,C 4) -152.1143 0.011489 - 119. D(C 7,C 6,C 5,H 18) -37.7125 0.011489 - 120. D(C 7,C 6,C 5,C 4) 84.7212 0.011489 - 121. D(C 2,C 6,C 5,H 18) -153.8786 0.011489 - 122. D(C 2,C 6,C 5,H 17) 85.9319 0.011489 - 123. D(C 2,C 6,C 5,C 4) -31.4449 0.011489 - 124. D(H 19,C 6,C 2,H 12) 14.8444 0.010496 - 125. D(H 19,C 6,C 2,C 3) 133.9443 0.010496 - 126. D(H 19,C 6,C 2,C 1) -104.6689 0.010496 - 127. D(C 7,C 6,C 2,H 12) 133.9881 0.010496 - 128. D(C 7,C 6,C 2,C 3) -106.9119 0.010496 - 129. D(C 7,C 6,C 5,H 17) -157.9019 0.011489 - 130. D(C 7,C 6,C 2,C 1) 14.4748 0.010496 - 131. D(C 5,C 6,C 2,H 12) -104.7069 0.010496 - 132. D(C 5,C 6,C 2,C 3) 14.3930 0.010496 - 133. D(H 19,C 6,C 5,H 18) 85.4520 0.011489 - 134. D(C 5,C 6,C 2,C 1) 135.7798 0.010496 - 135. D(H 21,C 7,C 6,H 19) -108.3761 0.010702 - 136. D(H 21,C 7,C 6,C 5) 15.2370 0.010702 - 137. D(H 20,C 7,C 6,H 19) 10.7282 0.010702 - 138. D(H 20,C 7,C 6,C 5) 134.3413 0.010702 - 139. D(H 20,C 7,C 6,C 2) -110.0531 0.010702 - 140. D(C 0,C 7,C 6,C 5) -107.8313 0.010702 - 141. D(C 0,C 7,C 6,C 2) 7.7743 0.010702 - 142. D(H 21,C 7,C 0,H 9) 87.1689 0.011734 - 143. D(H 21,C 7,C 0,H 8) -32.9143 0.011734 - 144. D(H 21,C 7,C 0,C 1) -151.3552 0.011734 - 145. D(C 0,C 7,C 6,H 19) 128.5557 0.010702 - 146. D(H 20,C 7,C 0,H 9) -30.9760 0.011734 - 147. D(H 20,C 7,C 0,H 8) -151.0591 0.011734 - 148. D(H 20,C 7,C 0,C 1) 90.4999 0.011734 - 149. D(H 21,C 7,C 6,C 2) 130.8425 0.010702 - 150. D(C 6,C 7,C 0,H 9) -148.6174 0.011734 - 151. D(C 6,C 7,C 0,H 8) 91.2994 0.011734 - 152. D(C 6,C 7,C 0,C 1) -27.1416 0.011734 - ----------------------------------------------------------------- - -Number of atoms .... 22 -Number of degrees of freedom .... 152 - - ************************************************************* - * GEOMETRY OPTIMIZATION CYCLE 1 * - ************************************************************* ---------------------------------- -CARTESIAN COORDINATES (ANGSTROEM) ---------------------------------- - C -1.725240 0.119920 0.813870 - C -1.484880 -1.019420 -0.160120 - C -0.085570 -0.765670 -0.712320 - C 1.044960 -1.324190 0.165240 - C 1.718310 -0.124670 0.817500 - C 1.480690 1.016080 -0.155250 - C 0.082270 0.763840 -0.710460 - C -1.047980 1.320790 0.167740 - H -1.260210 -0.102750 1.781010 - H -2.791150 0.295240 0.986430 - H -2.217220 -0.965940 -0.975640 - H -1.588450 -1.998500 0.316400 - H 0.001250 -1.183270 -1.721800 - H 1.770250 -1.843610 -0.474190 - H 0.699930 -2.046300 0.911040 - H 2.784520 -0.299540 0.991200 - H 1.251920 0.094270 1.784860 - H 2.214410 0.963270 -0.969600 - H 1.584150 1.994690 0.322370 - H -0.003520 1.183550 -1.719180 - H -1.770860 1.845420 -0.469780 - H -0.702050 2.038840 0.917520 - ----------------------------- -CARTESIAN COORDINATES (A.U.) ----------------------------- - NO LB ZA FRAG MASS X Y Z - 0 C 6.0000 0 12.011 -3.260231 0.226616 1.537991 - 1 C 6.0000 0 12.011 -2.806017 -1.926425 -0.302583 - 2 C 6.0000 0 12.011 -0.161704 -1.446907 -1.346090 - 3 C 6.0000 0 12.011 1.974688 -2.502356 0.312258 - 4 C 6.0000 0 12.011 3.247135 -0.235592 1.544851 - 5 C 6.0000 0 12.011 2.798099 1.920113 -0.293380 - 6 C 6.0000 0 12.011 0.155468 1.443448 -1.342575 - 7 C 6.0000 0 12.011 -1.980395 2.495931 0.316983 - 8 H 1.0000 0 1.008 -2.381452 -0.194169 3.365621 - 9 H 1.0000 0 1.008 -5.274509 0.557923 1.864083 - 10 H 1.0000 0 1.008 -4.189939 -1.825362 -1.843692 - 11 H 1.0000 0 1.008 -3.001735 -3.776618 0.597909 - 12 H 1.0000 0 1.008 0.002362 -2.236056 -3.253730 - 13 H 1.0000 0 1.008 3.345288 -3.483918 -0.896089 - 14 H 1.0000 0 1.008 1.322676 -3.866947 1.721616 - 15 H 1.0000 0 1.008 5.261980 -0.566049 1.873097 - 16 H 1.0000 0 1.008 2.365786 0.178144 3.372897 - 17 H 1.0000 0 1.008 4.184628 1.820316 -1.832278 - 18 H 1.0000 0 1.008 2.993610 3.769418 0.609191 - 19 H 1.0000 0 1.008 -0.006652 2.236585 -3.248779 - 20 H 1.0000 0 1.008 -3.346440 3.487338 -0.887756 - 21 H 1.0000 0 1.008 -1.326682 3.852849 1.733862 - - ----------------------------------------------------------- - | ===================== | - | x T B | - | ===================== | - | S. Grimme | - | Mulliken Center for Theoretical Chemistry | - | University of Bonn | - | Aditya W. Sakti | - | Departemen Kimia | - | Universitas Pertamina | - ----------------------------------------------------------- - - * xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 - - xtb is free software: you can redistribute it and/or modify it under - the terms of the GNU Lesser General Public License as published by - the Free Software Foundation, either version 3 of the License, or - (at your option) any later version. - - xtb is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the - GNU Lesser General Public License for more details. - - Cite this work as: - * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, - J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, - e01493. DOI: 10.1002/wcms.1493 - - for GFN2-xTB: - * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, - 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 - for GFN1-xTB: - * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, - 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 - for GFN0-xTB: - * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. - DOI: 10.26434/chemrxiv.8326202.v1 - for GFN-FF: - * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. - DOI: 10.1002/anie.202004239 - - for ALPB and GBSA implicit solvation: - * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., - 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 - - for DFT-D4: - * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, - 147, 034112. DOI: 10.1063/1.4993215 - * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, - C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. - DOI: 10.1063/1.5090222 - * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. - 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A - - for sTDA-xTB: - * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. - DOI: 10.1063/1.4959605 - - in the mass-spec context: - * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. - DOI: 10.1039/c7sc00601b - * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. - DOI: 10.1021/acsomega.9b02011 - - for metadynamics refer to: - * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 - DOI: 10.1021/acs.jctc.9b00143 - - for SPH calculations refer to: - * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 - DOI: 10.1021/acs.jctc.0c01306 - - with help from (in alphabetical order) - P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher - M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman - C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer - J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher - M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber - - * started run on 2022/07/20 at 10:52:00.145 - - ------------------------------------------------- - | Calculation Setup | - ------------------------------------------------- - - program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 - hostname : compute - calculation namespace : cmmd - coordinate file : cmmd_XTB.xyz - number of atoms : 22 - number of electrons : 46 - charge : 0 - spin : 0.0 - first test random number : 0.86069933364781 - - ID Z sym. atoms - 1 6 C 1-8 - 2 1 H 9-22 - - ------------------------------------------------- - | G F N 2 - x T B | - ------------------------------------------------- - - Reference 10.1021/acs.jctc.8b01176 - * Hamiltonian: - H0-scaling (s, p, d) 1.850000 2.230000 2.230000 - zeta-weighting 0.500000 - * Dispersion: - s8 2.700000 - a1 0.520000 - a2 5.000000 - s9 5.000000 - * Repulsion: - kExp 1.500000 1.000000 - rExp 1.000000 - * Coulomb: - alpha 2.000000 - third order shell-resolved - anisotropic true - a3 3.000000 - a5 4.000000 - cn-shift 1.200000 - cn-exp 4.000000 - max-rad 5.000000 - - - ................................................... - : SETUP : - :.................................................: - : # basis functions 46 : - : # atomic orbitals 46 : - : # shells 30 : - : # electrons 46 : - : max. iterations 250 : - : Hamiltonian GFN2-xTB : - : restarted? false : - : GBSA solvation false : - : PC potential false : - : electronic temp. 300.0000000 K : - : accuracy 1.0000000 : - : -> integral cutoff 0.2500000E+02 : - : -> integral neglect 0.1000000E-07 : - : -> SCF convergence 0.1000000E-05 Eh : - : -> wf. convergence 0.1000000E-03 e : - : Broyden damping 0.4000000 : - ................................................... - - iter E dE RMSdq gap omega full diag - 1 -24.5891431 -0.245891E+02 0.244E+00 12.67 0.0 T - 2 -24.6481979 -0.590548E-01 0.142E+00 12.27 1.0 T - 3 -24.6487023 -0.504408E-03 0.750E-01 12.29 1.0 T - 4 -24.6488520 -0.149740E-03 0.884E-02 12.26 1.0 T - 5 -24.6488776 -0.256164E-04 0.479E-02 12.27 1.0 T - 6 -24.6488788 -0.117435E-05 0.376E-03 12.27 5.7 T - 7 -24.6488789 -0.395269E-07 0.117E-03 12.27 18.2 T - 8 -24.6488789 -0.508446E-08 0.239E-04 12.27 89.1 T - 9 -24.6488789 -0.811902E-10 0.104E-04 12.27 204.6 T - - *** convergence criteria satisfied after 9 iterations *** - - # Occupation Energy/Eh Energy/eV - ------------------------------------------------------------- - 1 2.0000 -0.6396685 -17.4063 - ... ... ... ... - 17 2.0000 -0.4407793 -11.9942 - 18 2.0000 -0.4313687 -11.7381 - 19 2.0000 -0.4283010 -11.6547 - 20 2.0000 -0.4226305 -11.5004 - 21 2.0000 -0.4192719 -11.4090 - 22 2.0000 -0.4134400 -11.2503 - 23 2.0000 -0.4070142 -11.0754 (HOMO) - 24 0.0440036 1.1974 (LUMO) - 25 0.0507060 1.3798 - 26 0.0590166 1.6059 - 27 0.0994381 2.7058 - 28 0.1165792 3.1723 - ... ... ... - 46 0.3512435 9.5578 - ------------------------------------------------------------- - HL-Gap 0.4510178 Eh 12.2728 eV - Fermi-level -0.1815053 Eh -4.9390 eV - - SCC (total) 0 d, 0 h, 0 min, 0.060 sec - SCC setup ... 0 min, 0.000 sec ( 0.771%) - Dispersion ... 0 min, 0.000 sec ( 0.344%) - classical contributions ... 0 min, 0.001 sec ( 0.872%) - integral evaluation ... 0 min, 0.004 sec ( 7.461%) - iterations ... 0 min, 0.043 sec ( 71.631%) - molecular gradient ... 0 min, 0.011 sec ( 18.549%) - printout ... 0 min, 0.000 sec ( 0.353%) - - ::::::::::::::::::::::::::::::::::::::::::::::::::::: - :: SUMMARY :: - ::::::::::::::::::::::::::::::::::::::::::::::::::::: - :: total energy -24.299620455075 Eh :: - :: gradient norm 0.024694039220 Eh/a0 :: - :: HOMO-LUMO gap 12.272819696447 eV :: - ::.................................................:: - :: SCC energy -24.648878858204 Eh :: - :: -> isotropic ES 0.002841971675 Eh :: - :: -> anisotropic ES 0.006034146754 Eh :: - :: -> anisotropic XC 0.013718586715 Eh :: - :: -> dispersion -0.016679873092 Eh :: - :: repulsion energy 0.349172049410 Eh :: - :: add. restraining 0.000000000000 Eh :: - :: total charge -0.000000000000 e :: - ::::::::::::::::::::::::::::::::::::::::::::::::::::: - - -Property printout bound to 'properties.out' - - ------------------------------------------------- - | TOTAL ENERGY -24.299620455075 Eh | - | GRADIENT NORM 0.024694039220 Eh/α | - | HOMO-LUMO GAP 12.272819696447 eV | - ------------------------------------------------- - ------------------------------------------------------------------------- - * finished run on 2022/07/20 at 10:52:00.244 ------------------------------------------------------------------------- - total: - * wall-time: 0 d, 0 h, 0 min, 0.099 sec - * cpu-time: 0 d, 0 h, 0 min, 0.046 sec - * ratio c/w: 0.470 speedup - SCF: - * wall-time: 0 d, 0 h, 0 min, 0.060 sec - * cpu-time: 0 d, 0 h, 0 min, 0.028 sec - * ratio c/w: 0.463 speedup - - -------------------------- -------------------- -FINAL SINGLE POINT ENERGY -24.299620455070 -------------------------- -------------------- - ------------------------------------------------------------------------------- - ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------- - -Reading the OPT-File .... done -Getting information on internals .... done -Copying old internal coords+grads .... done -Making the new internal coordinates .... (new redundants).... done -Validating the new internal coordinates .... (new redundants).... done -Calculating the B-matrix .... done -Calculating the G,G- and P matrices .... done -Transforming gradient to internals .... done -Projecting the internal gradient .... done -Number of atoms .... 22 -Number of internal coordinates .... 152 -Current Energy .... -24.299620455 Eh -Current gradient norm .... 0.024694039 Eh/bohr -Maximum allowed component of the step .... 0.300 -Current trust radius .... 0.300 -Evaluating the initial hessian .... (Almloef) done -Projecting the Hessian .... done -Forming the augmented Hessian .... done -Diagonalizing the augmented Hessian .... done -Last element of RFO vector .... 0.990781900 -Lowest eigenvalues of augmented Hessian: - -0.001142233 0.011370266 0.013557520 0.014083466 0.030390629 -Length of the computed step .... 0.136727060 -The final length of the internal step .... 0.136727060 -Converting the step to cartesian space: - Initial RMS(Int)= 0.0110900290 -Transforming coordinates: - Iter 0: RMS(Cart)= 0.0248153245 RMS(Int)= 0.0110635765 - Iter 1: RMS(Cart)= 0.0003081679 RMS(Int)= 0.0001737962 - Iter 2: RMS(Cart)= 0.0000061133 RMS(Int)= 0.0000037766 - Iter 3: RMS(Cart)= 0.0000001601 RMS(Int)= 0.0000001022 - Iter 4: RMS(Cart)= 0.0000000035 RMS(Int)= 0.0000000026 -done -Storing new coordinates .... done - - .--------------------. - ----------------------|Geometry convergence|------------------------- - Item value Tolerance Converged - --------------------------------------------------------------------- - RMS gradient 0.0013163020 0.0001000000 NO - MAX gradient 0.0047289230 0.0003000000 NO - RMS step 0.0110900290 0.0020000000 NO - MAX step 0.0273249310 0.0040000000 NO - ........................................................ - Max(Bonds) 0.0064 Max(Angles) 0.83 - Max(Dihed) 1.57 Max(Improp) 0.00 - --------------------------------------------------------------------- - -The optimization has not yet converged - more geometry cycles are needed - - - --------------------------------------------------------------------------- - Redundant Internal Coordinates - (Angstroem and degrees) - - Definition Value dE/dq Step New-Value - ---------------------------------------------------------------------------- - 1. B(C 1,C 0) 1.5181 -0.004212 0.0051 1.5232 - 2. B(C 2,C 1) 1.5256 -0.002377 0.0032 1.5287 - 3. B(C 3,C 2) 1.5363 -0.002251 0.0037 1.5399 - 4. B(C 4,C 3) 1.5224 -0.004729 0.0064 1.5288 - 5. B(C 5,C 4) 1.5179 -0.004263 0.0052 1.5231 - 6. B(C 6,C 5) 1.5256 -0.002369 0.0032 1.5288 - 7. B(C 6,C 2) 1.5387 -0.003233 0.0056 1.5443 - 8. B(C 7,C 6) 1.5359 -0.002457 0.0040 1.5399 - 9. B(C 7,C 0) 1.5226 -0.004650 0.0062 1.5288 - 10. B(H 8,C 0) 1.0960 0.002780 -0.0042 1.0918 - 11. B(H 9,C 0) 1.0939 0.002253 -0.0033 1.0906 - 12. B(H 10,C 1) 1.0974 0.002804 -0.0042 1.0932 - 13. B(H 11,C 1) 1.0938 0.002448 -0.0036 1.0902 - 14. B(H 12,C 2) 1.0959 0.002145 -0.0032 1.0927 - 15. B(H 13,C 3) 1.0976 0.003005 -0.0045 1.0931 - 16. B(H 14,C 3) 1.0939 0.002902 -0.0043 1.0896 - 17. B(H 15,C 4) 1.0943 0.002419 -0.0036 1.0907 - 18. B(H 16,C 4) 1.0960 0.002860 -0.0043 1.0917 - 19. B(H 17,C 5) 1.0974 0.002813 -0.0042 1.0932 - 20. B(H 18,C 5) 1.0938 0.002466 -0.0037 1.0902 - 21. B(H 19,C 6) 1.0959 0.002172 -0.0033 1.0927 - 22. B(H 20,C 7) 1.0974 0.002853 -0.0043 1.0931 - 23. B(H 21,C 7) 1.0943 0.003094 -0.0046 1.0897 - 24. A(C 1,C 0,H 9) 112.07 -0.000506 0.13 112.20 - 25. A(C 7,C 0,H 9) 111.96 -0.000206 0.11 112.07 - 26. A(C 1,C 0,H 8) 110.27 0.000336 -0.08 110.20 - 27. A(H 8,C 0,H 9) 107.87 0.000278 -0.02 107.85 - 28. A(C 1,C 0,C 7) 104.43 0.000718 -0.36 104.07 - 29. A(C 7,C 0,H 8) 110.24 -0.000631 0.22 110.46 - 30. A(C 0,C 1,H 11) 112.17 -0.000630 0.20 112.36 - 31. A(C 2,C 1,H 11) 113.17 0.001025 -0.40 112.77 - 32. A(C 0,C 1,H 10) 109.55 -0.000444 0.21 109.76 - 33. A(C 2,C 1,H 10) 109.57 -0.000393 0.16 109.73 - 34. A(C 0,C 1,C 2) 104.63 0.000417 -0.26 104.37 - 35. A(H 10,C 1,H 11) 107.71 -0.000015 0.10 107.81 - 36. A(C 1,C 2,H 12) 110.04 -0.000218 0.16 110.20 - 37. A(C 1,C 2,C 6) 105.36 -0.000622 0.00 105.37 - 38. A(C 3,C 2,C 6) 106.29 0.000112 -0.14 106.14 - 39. A(C 3,C 2,H 12) 109.23 -0.000646 0.28 109.51 - 40. A(C 1,C 2,C 3) 114.06 0.000770 -0.24 113.83 - 41. A(C 6,C 2,H 12) 111.79 0.000663 -0.09 111.70 - 42. A(H 13,C 3,H 14) 107.05 -0.000192 0.16 107.21 - 43. A(C 4,C 3,H 14) 111.56 -0.000743 0.01 111.57 - 44. A(C 2,C 3,H 14) 113.41 0.002108 -0.83 112.58 - 45. A(C 2,C 3,H 13) 109.00 -0.001072 0.49 109.48 - 46. A(C 2,C 3,C 4) 106.49 0.000010 -0.12 106.37 - 47. A(C 4,C 3,H 13) 109.28 -0.000189 0.34 109.63 - 48. A(C 3,C 4,H 15) 111.90 -0.000227 0.13 112.04 - 49. A(H 15,C 4,H 16) 107.84 0.000249 -0.01 107.83 - 50. A(C 5,C 4,H 16) 110.42 0.000458 -0.14 110.28 - 51. A(C 3,C 4,H 16) 110.32 -0.000586 0.18 110.51 - 52. A(C 5,C 4,H 15) 111.98 -0.000565 0.17 112.16 - 53. A(C 3,C 4,C 5) 104.38 0.000665 -0.34 104.04 - 54. A(C 4,C 5,C 6) 104.62 0.000495 -0.27 104.36 - 55. A(H 17,C 5,H 18) 107.69 -0.000018 0.11 107.80 - 56. A(C 6,C 5,H 18) 113.17 0.001006 -0.40 112.78 - 57. A(C 4,C 5,H 18) 112.19 -0.000656 0.20 112.39 - 58. A(C 6,C 5,H 17) 109.56 -0.000439 0.17 109.73 - 59. A(C 4,C 5,H 17) 109.56 -0.000426 0.20 109.75 - 60. A(C 5,C 6,C 7) 113.99 0.000698 -0.20 113.79 - 61. A(C 5,C 6,H 19) 110.08 -0.000187 0.14 110.23 - 62. A(C 2,C 6,H 19) 111.78 0.000653 -0.09 111.69 - 63. A(C 2,C 6,C 7) 106.31 0.000180 -0.16 106.15 - 64. A(C 2,C 6,C 5) 105.35 -0.000640 0.00 105.36 - 65. A(C 7,C 6,H 19) 109.26 -0.000645 0.27 109.53 - 66. A(H 20,C 7,H 21) 107.01 -0.000219 0.17 107.18 - 67. A(C 0,C 7,C 6) 106.50 -0.000023 -0.12 106.38 - 68. A(C 6,C 7,H 21) 113.40 0.002082 -0.83 112.57 - 69. A(C 0,C 7,H 21) 111.55 -0.000660 -0.01 111.55 - 70. A(C 6,C 7,H 20) 109.02 -0.001043 0.49 109.51 - 71. A(C 0,C 7,H 20) 109.30 -0.000214 0.35 109.65 - 72. D(H 10,C 1,C 0,C 7) -81.15 -0.000314 1.11 -80.05 - 73. D(H 11,C 1,C 0,C 7) 159.30 0.000404 0.71 160.01 - 74. D(C 2,C 1,C 0,C 7) 36.24 -0.000761 1.26 37.50 - 75. D(C 2,C 1,C 0,H 8) -82.18 -0.000587 1.24 -80.94 - 76. D(C 2,C 1,C 0,H 9) 157.64 -0.000833 1.23 158.87 - 77. D(H 10,C 1,C 0,H 9) 40.25 -0.000387 1.08 41.33 - 78. D(H 11,C 1,C 0,H 8) 40.88 0.000578 0.70 41.58 - 79. D(H 10,C 1,C 0,H 8) 160.43 -0.000141 1.10 161.52 - 80. D(H 11,C 1,C 0,H 9) -79.30 0.000332 0.69 -78.62 - 81. D(C 6,C 2,C 1,H 10) 85.99 0.000095 -0.54 85.45 - 82. D(C 3,C 2,C 1,H 11) -37.61 0.000625 -0.86 -38.47 - 83. D(C 3,C 2,C 1,C 0) 84.80 0.000724 -1.03 83.77 - 84. D(C 6,C 2,C 1,C 0) -31.38 0.000576 -0.73 -32.11 - 85. D(C 6,C 2,C 1,H 11) -153.79 0.000478 -0.56 -154.35 - 86. D(C 3,C 2,C 1,H 10) -157.83 0.000243 -0.84 -158.67 - 87. D(H 12,C 2,C 1,H 10) -34.68 -0.000214 -0.53 -35.20 - 88. D(H 12,C 2,C 1,H 11) 85.54 0.000169 -0.54 85.00 - 89. D(H 12,C 2,C 1,C 0) -152.05 0.000268 -0.71 -152.76 - 90. D(H 14,C 3,C 2,C 6) 131.04 -0.000437 0.29 131.32 - 91. D(H 14,C 3,C 2,C 1) 15.39 -0.000164 0.50 15.90 - 92. D(H 13,C 3,C 2,H 12) 10.95 0.000426 0.26 11.20 - 93. D(H 13,C 3,C 2,C 6) -109.82 -0.000077 0.29 -109.53 - 94. D(H 13,C 3,C 2,C 1) 134.54 0.000196 0.51 135.04 - 95. D(C 4,C 3,C 2,C 6) 7.96 -0.000846 0.89 8.85 - 96. D(C 4,C 3,C 2,H 12) 128.73 -0.000344 0.85 129.57 - 97. D(H 14,C 3,C 2,H 12) -108.20 0.000066 0.25 -107.95 - 98. D(C 4,C 3,C 2,C 1) -107.68 -0.000573 1.10 -106.58 - 99. D(C 5,C 4,C 3,C 2) -27.36 0.000988 -1.30 -28.66 - 100. D(C 5,C 4,C 3,H 13) 90.24 -0.000367 -0.61 89.62 - 101. D(C 5,C 4,C 3,H 14) -151.59 -0.001177 -0.19 -151.78 - 102. D(H 16,C 4,C 3,H 14) -32.96 -0.000555 -0.46 -33.42 - 103. D(H 16,C 4,C 3,H 13) -151.14 0.000254 -0.88 -152.02 - 104. D(H 16,C 4,C 3,C 2) 91.26 0.001610 -1.57 89.70 - 105. D(H 15,C 4,C 3,H 14) 87.11 -0.000788 -0.26 86.85 - 106. D(H 15,C 4,C 3,H 13) -31.07 0.000022 -0.68 -31.75 - 107. D(H 15,C 4,C 3,C 2) -148.66 0.001377 -1.37 -150.03 - 108. D(H 18,C 5,C 4,H 16) 40.92 0.000569 0.70 41.63 - 109. D(H 18,C 5,C 4,H 15) -79.27 0.000316 0.70 -78.57 - 110. D(H 18,C 5,C 4,C 3) 159.48 0.000481 0.65 160.14 - 111. D(H 17,C 5,C 4,H 16) 160.47 -0.000159 1.10 161.57 - 112. D(H 17,C 5,C 4,H 15) 40.28 -0.000412 1.10 41.38 - 113. D(H 17,C 5,C 4,C 3) -80.97 -0.000247 1.05 -79.92 - 114. D(C 6,C 5,C 4,C 3) 36.41 -0.000697 1.20 37.62 - 115. D(C 6,C 5,C 4,H 16) -82.15 -0.000609 1.25 -80.90 - 116. D(C 6,C 5,C 4,H 15) 157.66 -0.000862 1.25 158.91 - 117. D(H 19,C 6,C 5,H 17) -34.74 -0.000187 -0.52 -35.26 - 118. D(H 19,C 6,C 5,C 4) -152.11 0.000254 -0.69 -152.80 - 119. D(C 7,C 6,C 5,H 18) -37.71 0.000630 -0.84 -38.55 - 120. D(C 7,C 6,C 5,C 4) 84.72 0.000738 -1.01 83.71 - 121. D(C 2,C 6,C 5,H 18) -153.88 0.000449 -0.55 -154.42 - 122. D(C 2,C 6,C 5,H 17) 85.93 0.000116 -0.55 85.39 - 123. D(C 2,C 6,C 5,C 4) -31.44 0.000557 -0.71 -32.16 - 124. D(H 19,C 6,C 2,H 12) 14.84 0.000150 -0.17 14.68 - 125. D(H 19,C 6,C 2,C 3) 133.94 -0.000194 0.03 133.97 - 126. D(H 19,C 6,C 2,C 1) -104.67 0.000435 -0.31 -104.98 - 127. D(C 7,C 6,C 2,H 12) 133.99 -0.000157 0.01 134.00 - 128. D(C 7,C 6,C 2,C 3) -106.91 -0.000500 0.21 -106.70 - 129. D(C 7,C 6,C 5,H 17) -157.90 0.000297 -0.84 -158.74 - 130. D(C 7,C 6,C 2,C 1) 14.47 0.000129 -0.13 14.34 - 131. D(C 5,C 6,C 2,H 12) -104.71 0.000414 -0.30 -105.00 - 132. D(C 5,C 6,C 2,C 3) 14.39 0.000070 -0.10 14.29 - 133. D(H 19,C 6,C 5,H 18) 85.45 0.000146 -0.52 84.93 - 134. D(C 5,C 6,C 2,C 1) 135.78 0.000700 -0.44 135.34 - 135. D(H 21,C 7,C 6,H 19) -108.38 0.000075 0.28 -108.09 - 136. D(H 21,C 7,C 6,C 5) 15.24 -0.000164 0.54 15.77 - 137. D(H 20,C 7,C 6,H 19) 10.73 0.000405 0.31 11.04 - 138. D(H 20,C 7,C 6,C 5) 134.34 0.000166 0.56 134.90 - 139. D(H 20,C 7,C 6,C 2) -110.05 -0.000124 0.36 -109.70 - 140. D(C 0,C 7,C 6,C 5) -107.83 -0.000638 1.16 -106.68 - 141. D(C 0,C 7,C 6,C 2) 7.77 -0.000929 0.95 8.73 - 142. D(H 21,C 7,C 0,H 9) 87.17 -0.000831 -0.25 86.92 - 143. D(H 21,C 7,C 0,H 8) -32.91 -0.000617 -0.44 -33.35 - 144. D(H 21,C 7,C 0,C 1) -151.36 -0.001102 -0.25 -151.61 - 145. D(C 0,C 7,C 6,H 19) 128.56 -0.000399 0.90 129.46 - 146. D(H 20,C 7,C 0,H 9) -30.98 -0.000023 -0.67 -31.65 - 147. D(H 20,C 7,C 0,H 8) -151.06 0.000191 -0.86 -151.92 - 148. D(H 20,C 7,C 0,C 1) 90.50 -0.000294 -0.68 89.82 - 149. D(H 21,C 7,C 6,C 2) 130.84 -0.000455 0.33 131.18 - 150. D(C 6,C 7,C 0,H 9) -148.62 0.001332 -1.36 -149.98 - 151. D(C 6,C 7,C 0,H 8) 91.30 0.001545 -1.56 89.74 - 152. D(C 6,C 7,C 0,C 1) -27.14 0.001060 -1.37 -28.51 - ---------------------------------------------------------------------------- - - ************************************************************* - * GEOMETRY OPTIMIZATION CYCLE 2 * - ************************************************************* ---------------------------------- -CARTESIAN COORDINATES (ANGSTROEM) ---------------------------------- - C -1.709132 0.115048 0.826880 - C -1.487578 -1.020249 -0.164171 - C -0.087098 -0.768140 -0.722859 - C 1.044630 -1.326248 0.159829 - C 1.702747 -0.120052 0.829946 - C 1.483786 1.017132 -0.159357 - C 0.084088 0.766620 -0.720867 - C -1.048130 1.322791 0.162264 - H -1.220711 -0.112775 1.776421 - H -2.767293 0.286107 1.027865 - H -2.223486 -0.956290 -0.969999 - H -1.586266 -2.001512 0.300410 - H -0.002435 -1.182897 -1.730211 - H 1.776008 -1.841904 -0.467851 - H 0.685755 -2.046335 0.894657 - H 2.760757 -0.291127 1.032519 - H 1.212674 0.104640 1.779268 - H 2.221057 0.953970 -0.964009 - H 1.582348 1.997725 0.306717 - H 0.000571 1.183628 -1.727369 - H -1.777706 1.842783 -0.463950 - H -0.689056 2.039136 0.900706 - ----------------------------- -CARTESIAN COORDINATES (A.U.) ----------------------------- - NO LB ZA FRAG MASS X Y Z - 0 C 6.0000 0 12.011 -3.229791 0.217410 1.562576 - 1 C 6.0000 0 12.011 -2.811115 -1.927992 -0.310239 - 2 C 6.0000 0 12.011 -0.164591 -1.451573 -1.366006 - 3 C 6.0000 0 12.011 1.974064 -2.506245 0.302033 - 4 C 6.0000 0 12.011 3.217725 -0.226865 1.568371 - 5 C 6.0000 0 12.011 2.803949 1.922100 -0.301140 - 6 C 6.0000 0 12.011 0.158904 1.448701 -1.362241 - 7 C 6.0000 0 12.011 -1.980678 2.499712 0.306635 - 8 H 1.0000 0 1.008 -2.306809 -0.213114 3.356950 - 9 H 1.0000 0 1.008 -5.229427 0.540663 1.942384 - 10 H 1.0000 0 1.008 -4.201780 -1.807126 -1.833033 - 11 H 1.0000 0 1.008 -2.997608 -3.782310 0.567693 - 12 H 1.0000 0 1.008 -0.004601 -2.235351 -3.269625 - 13 H 1.0000 0 1.008 3.356169 -3.480694 -0.884111 - 14 H 1.0000 0 1.008 1.295890 -3.867012 1.690657 - 15 H 1.0000 0 1.008 5.217076 -0.550150 1.951178 - 16 H 1.0000 0 1.008 2.291621 0.197740 3.362330 - 17 H 1.0000 0 1.008 4.197189 1.802742 -1.821713 - 18 H 1.0000 0 1.008 2.990205 3.775153 0.579611 - 19 H 1.0000 0 1.008 0.001079 2.236732 -3.264255 - 20 H 1.0000 0 1.008 -3.359378 3.482355 -0.876738 - 21 H 1.0000 0 1.008 -1.302127 3.853408 1.702087 - - ----------------------------------------------------------- - | ===================== | - | x T B | - | ===================== | - | S. Grimme | - | Mulliken Center for Theoretical Chemistry | - | University of Bonn | - | Aditya W. Sakti | - | Departemen Kimia | - | Universitas Pertamina | - ----------------------------------------------------------- - - * xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 - - xtb is free software: you can redistribute it and/or modify it under - the terms of the GNU Lesser General Public License as published by - the Free Software Foundation, either version 3 of the License, or - (at your option) any later version. - - xtb is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the - GNU Lesser General Public License for more details. - - Cite this work as: - * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, - J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, - e01493. DOI: 10.1002/wcms.1493 - - for GFN2-xTB: - * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, - 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 - for GFN1-xTB: - * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, - 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 - for GFN0-xTB: - * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. - DOI: 10.26434/chemrxiv.8326202.v1 - for GFN-FF: - * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. - DOI: 10.1002/anie.202004239 - - for ALPB and GBSA implicit solvation: - * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., - 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 - - for DFT-D4: - * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, - 147, 034112. DOI: 10.1063/1.4993215 - * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, - C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. - DOI: 10.1063/1.5090222 - * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. - 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A - - for sTDA-xTB: - * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. - DOI: 10.1063/1.4959605 - - in the mass-spec context: - * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. - DOI: 10.1039/c7sc00601b - * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. - DOI: 10.1021/acsomega.9b02011 - - for metadynamics refer to: - * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 - DOI: 10.1021/acs.jctc.9b00143 - - for SPH calculations refer to: - * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 - DOI: 10.1021/acs.jctc.0c01306 - - with help from (in alphabetical order) - P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher - M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman - C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer - J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher - M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber - - * started run on 2022/07/20 at 10:52:00.372 - - ------------------------------------------------- - | Calculation Setup | - ------------------------------------------------- - - program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 - hostname : compute - calculation namespace : cmmd - coordinate file : cmmd_XTB.xyz - number of atoms : 22 - number of electrons : 46 - charge : 0 - spin : 0.0 - first test random number : 0.20986082358594 - - ID Z sym. atoms - 1 6 C 1-8 - 2 1 H 9-22 - - ------------------------------------------------- - | G F N 2 - x T B | - ------------------------------------------------- - - Reference 10.1021/acs.jctc.8b01176 - * Hamiltonian: - H0-scaling (s, p, d) 1.850000 2.230000 2.230000 - zeta-weighting 0.500000 - * Dispersion: - s8 2.700000 - a1 0.520000 - a2 5.000000 - s9 5.000000 - * Repulsion: - kExp 1.500000 1.000000 - rExp 1.000000 - * Coulomb: - alpha 2.000000 - third order shell-resolved - anisotropic true - a3 3.000000 - a5 4.000000 - cn-shift 1.200000 - cn-exp 4.000000 - max-rad 5.000000 - -q/qsh data taken from xtbrestart -CAMM data taken from xtbrestart - - ................................................... - : SETUP : - :.................................................: - : # basis functions 46 : - : # atomic orbitals 46 : - : # shells 30 : - : # electrons 46 : - : max. iterations 250 : - : Hamiltonian GFN2-xTB : - : restarted? true : - : GBSA solvation false : - : PC potential false : - : electronic temp. 300.0000000 K : - : accuracy 1.0000000 : - : -> integral cutoff 0.2500000E+02 : - : -> integral neglect 0.1000000E-07 : - : -> SCF convergence 0.1000000E-05 Eh : - : -> wf. convergence 0.1000000E-03 e : - : Broyden damping 0.4000000 : - ................................................... - - iter E dE RMSdq gap omega full diag - 1 -24.6527507 -0.246528E+02 0.775E-02 12.20 0.0 T - 2 -24.6527568 -0.608020E-05 0.474E-02 12.20 1.0 T - 3 -24.6527568 -0.265647E-07 0.598E-03 12.20 3.6 T - 4 -24.6527570 -0.153665E-06 0.151E-03 12.20 14.1 T - 5 -24.6527570 -0.157229E-07 0.644E-04 12.20 33.1 T - 6 -24.6527570 -0.560210E-09 0.142E-04 12.20 149.7 T - - *** convergence criteria satisfied after 6 iterations *** - - # Occupation Energy/Eh Energy/eV - ------------------------------------------------------------- - 1 2.0000 -0.6386117 -17.3775 - ... ... ... ... - 17 2.0000 -0.4407249 -11.9927 - 18 2.0000 -0.4305164 -11.7149 - 19 2.0000 -0.4277443 -11.6395 - 20 2.0000 -0.4225463 -11.4981 - 21 2.0000 -0.4193982 -11.4124 - 22 2.0000 -0.4142442 -11.2722 - 23 2.0000 -0.4076062 -11.0915 (HOMO) - 24 0.0408781 1.1124 (LUMO) - 25 0.0515140 1.4018 - 26 0.0596550 1.6233 - 27 0.1027448 2.7958 - 28 0.1145912 3.1182 - ... ... ... - 46 0.3552409 9.6666 - ------------------------------------------------------------- - HL-Gap 0.4484843 Eh 12.2039 eV - Fermi-level -0.1833640 Eh -4.9896 eV - - SCC (total) 0 d, 0 h, 0 min, 0.042 sec - SCC setup ... 0 min, 0.000 sec ( 0.499%) - Dispersion ... 0 min, 0.000 sec ( 0.646%) - classical contributions ... 0 min, 0.000 sec ( 0.190%) - integral evaluation ... 0 min, 0.004 sec ( 9.702%) - iterations ... 0 min, 0.026 sec ( 61.720%) - molecular gradient ... 0 min, 0.011 sec ( 26.715%) - printout ... 0 min, 0.000 sec ( 0.495%) - - ::::::::::::::::::::::::::::::::::::::::::::::::::::: - :: SUMMARY :: - ::::::::::::::::::::::::::::::::::::::::::::::::::::: - :: total energy -24.300403307077 Eh :: - :: gradient norm 0.007620048049 Eh/a0 :: - :: HOMO-LUMO gap 12.203879484636 eV :: - ::.................................................:: - :: SCC energy -24.652756983039 Eh :: - :: -> isotropic ES 0.002965517129 Eh :: - :: -> anisotropic ES 0.006010574820 Eh :: - :: -> anisotropic XC 0.013567490970 Eh :: - :: -> dispersion -0.016690314510 Eh :: - :: repulsion energy 0.352267573070 Eh :: - :: add. restraining 0.000000000000 Eh :: - :: total charge 0.000000000000 e :: - ::::::::::::::::::::::::::::::::::::::::::::::::::::: - - -Property printout bound to 'properties.out' - - ------------------------------------------------- - | TOTAL ENERGY -24.300403307077 Eh | - | GRADIENT NORM 0.007620048049 Eh/α | - | HOMO-LUMO GAP 12.203879484636 eV | - ------------------------------------------------- - ------------------------------------------------------------------------- - * finished run on 2022/07/20 at 10:52:00.430 ------------------------------------------------------------------------- - total: - * wall-time: 0 d, 0 h, 0 min, 0.058 sec - * cpu-time: 0 d, 0 h, 0 min, 0.040 sec - * ratio c/w: 0.688 speedup - SCF: - * wall-time: 0 d, 0 h, 0 min, 0.042 sec - * cpu-time: 0 d, 0 h, 0 min, 0.024 sec - * ratio c/w: 0.569 speedup - - -------------------------- -------------------- -FINAL SINGLE POINT ENERGY -24.300403307080 -------------------------- -------------------- - ------------------------------------------------------------------------------- - ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------- - -Reading the OPT-File .... done -Getting information on internals .... done -Copying old internal coords+grads .... done -Making the new internal coordinates .... (new redundants).... done -Validating the new internal coordinates .... (new redundants).... done -Calculating the B-matrix .... done -Calculating the G,G- and P matrices .... done -Transforming gradient to internals .... done -Projecting the internal gradient .... done -Number of atoms .... 22 -Number of internal coordinates .... 152 -Current Energy .... -24.300403307 Eh -Current gradient norm .... 0.007620048 Eh/bohr -Maximum allowed component of the step .... 0.300 -Current trust radius .... 0.300 -Updating the Hessian (BFGS) .... done -Forming the augmented Hessian .... done -Diagonalizing the augmented Hessian .... done -Last element of RFO vector .... 0.988765180 -Lowest eigenvalues of augmented Hessian: - -0.000382973 0.010409959 0.012119171 0.013558327 0.030389913 -Length of the computed step .... 0.151175580 -The final length of the internal step .... 0.151175580 -Converting the step to cartesian space: - Initial RMS(Int)= 0.0122619587 -Transforming coordinates: - Iter 0: RMS(Cart)= 0.0267503367 RMS(Int)= 0.0122383855 - Iter 1: RMS(Cart)= 0.0003278653 RMS(Int)= 0.0001820873 - Iter 2: RMS(Cart)= 0.0000074846 RMS(Int)= 0.0000044648 - Iter 3: RMS(Cart)= 0.0000002006 RMS(Int)= 0.0000001225 - Iter 4: RMS(Cart)= 0.0000000051 RMS(Int)= 0.0000000036 -done -Storing new coordinates .... done - - .--------------------. - ----------------------|Geometry convergence|------------------------- - Item value Tolerance Converged - --------------------------------------------------------------------- - Energy change -0.0007828520 0.0000050000 NO - RMS gradient 0.0003829944 0.0001000000 NO - MAX gradient 0.0011360352 0.0003000000 NO - RMS step 0.0122619587 0.0020000000 NO - MAX step 0.0298810756 0.0040000000 NO - ........................................................ - Max(Bonds) 0.0027 Max(Angles) 0.78 - Max(Dihed) 1.71 Max(Improp) 0.00 - --------------------------------------------------------------------- - -The optimization has not yet converged - more geometry cycles are needed - - - --------------------------------------------------------------------------- - Redundant Internal Coordinates - (Angstroem and degrees) - - Definition Value dE/dq Step New-Value - ---------------------------------------------------------------------------- - 1. B(C 1,C 0) 1.5232 -0.000988 0.0022 1.5254 - 2. B(C 2,C 1) 1.5287 -0.000415 0.0011 1.5299 - 3. B(C 3,C 2) 1.5399 -0.000325 0.0016 1.5415 - 4. B(C 4,C 3) 1.5288 -0.000790 0.0022 1.5310 - 5. B(C 5,C 4) 1.5231 -0.001027 0.0023 1.5254 - 6. B(C 6,C 5) 1.5288 -0.000388 0.0011 1.5299 - 7. B(C 6,C 2) 1.5443 -0.000502 0.0027 1.5470 - 8. B(C 7,C 6) 1.5399 -0.000353 0.0017 1.5415 - 9. B(C 7,C 0) 1.5288 -0.000773 0.0022 1.5310 - 10. B(H 8,C 0) 1.0918 0.000725 -0.0022 1.0896 - 11. B(H 9,C 0) 1.0906 0.000354 -0.0012 1.0894 - 12. B(H 10,C 1) 1.0932 0.000619 -0.0019 1.0912 - 13. B(H 11,C 1) 1.0902 0.000273 -0.0011 1.0891 - 14. B(H 12,C 2) 1.0927 0.000454 -0.0014 1.0912 - 15. B(H 13,C 3) 1.0931 0.000828 -0.0025 1.0906 - 16. B(H 14,C 3) 1.0896 0.000184 -0.0009 1.0887 - 17. B(H 15,C 4) 1.0907 0.000400 -0.0013 1.0894 - 18. B(H 16,C 4) 1.0917 0.000699 -0.0021 1.0896 - 19. B(H 17,C 5) 1.0932 0.000621 -0.0020 1.0912 - 20. B(H 18,C 5) 1.0902 0.000284 -0.0011 1.0891 - 21. B(H 19,C 6) 1.0927 0.000455 -0.0014 1.0912 - 22. B(H 20,C 7) 1.0931 0.000826 -0.0024 1.0906 - 23. B(H 21,C 7) 1.0897 0.000201 -0.0010 1.0887 - 24. A(C 1,C 0,H 9) 112.21 -0.000276 0.13 112.34 - 25. A(C 7,C 0,H 9) 112.07 -0.000017 0.06 112.13 - 26. A(C 1,C 0,H 8) 110.20 0.000294 -0.12 110.08 - 27. A(H 8,C 0,H 9) 107.85 -0.000052 0.14 107.98 - 28. A(C 1,C 0,C 7) 104.07 0.000284 -0.37 103.70 - 29. A(C 7,C 0,H 8) 110.46 -0.000223 0.15 110.60 - 30. A(C 0,C 1,H 11) 112.36 -0.000365 0.22 112.58 - 31. A(C 2,C 1,H 11) 112.78 0.000565 -0.36 112.41 - 32. A(C 0,C 1,H 10) 109.76 -0.000079 0.09 109.85 - 33. A(C 2,C 1,H 10) 109.73 -0.000114 0.07 109.81 - 34. A(C 0,C 1,C 2) 104.37 0.000174 -0.25 104.11 - 35. A(H 10,C 1,H 11) 107.81 -0.000180 0.23 108.04 - 36. A(C 1,C 2,H 12) 110.20 -0.000158 0.18 110.38 - 37. A(C 1,C 2,C 6) 105.37 -0.000159 -0.07 105.29 - 38. A(C 3,C 2,C 6) 106.14 0.000068 -0.14 106.00 - 39. A(C 3,C 2,H 12) 109.51 -0.000318 0.28 109.79 - 40. A(C 1,C 2,C 3) 113.83 0.000292 -0.21 113.62 - 41. A(C 6,C 2,H 12) 111.71 0.000309 -0.08 111.63 - 42. A(H 13,C 3,H 14) 107.21 -0.000330 0.33 107.54 - 43. A(C 4,C 3,H 14) 111.57 -0.000364 0.02 111.59 - 44. A(C 2,C 3,H 14) 112.58 0.001136 -0.78 111.81 - 45. A(C 2,C 3,H 13) 109.48 -0.000487 0.40 109.88 - 46. A(C 2,C 3,C 4) 106.36 -0.000071 -0.12 106.24 - 47. A(C 4,C 3,H 13) 109.63 0.000101 0.18 109.80 - 48. A(C 3,C 4,H 15) 112.04 -0.000024 0.09 112.13 - 49. A(H 15,C 4,H 16) 107.83 -0.000071 0.15 107.98 - 50. A(C 5,C 4,H 16) 110.28 0.000361 -0.18 110.10 - 51. A(C 3,C 4,H 16) 110.51 -0.000205 0.11 110.62 - 52. A(C 5,C 4,H 15) 112.16 -0.000318 0.17 112.33 - 53. A(C 3,C 4,C 5) 104.03 0.000268 -0.35 103.68 - 54. A(C 4,C 5,C 6) 104.35 0.000186 -0.25 104.10 - 55. A(H 17,C 5,H 18) 107.80 -0.000189 0.24 108.04 - 56. A(C 6,C 5,H 18) 112.78 0.000564 -0.37 112.41 - 57. A(C 4,C 5,H 18) 112.39 -0.000363 0.22 112.60 - 58. A(C 6,C 5,H 17) 109.73 -0.000125 0.08 109.81 - 59. A(C 4,C 5,H 17) 109.76 -0.000071 0.08 109.84 - 60. A(C 5,C 6,C 7) 113.79 0.000268 -0.18 113.61 - 61. A(C 5,C 6,H 19) 110.23 -0.000147 0.17 110.40 - 62. A(C 2,C 6,H 19) 111.69 0.000299 -0.07 111.62 - 63. A(C 2,C 6,C 7) 106.15 0.000090 -0.14 106.01 - 64. A(C 2,C 6,C 5) 105.36 -0.000166 -0.07 105.29 - 65. A(C 7,C 6,H 19) 109.53 -0.000310 0.27 109.79 - 66. A(H 20,C 7,H 21) 107.18 -0.000349 0.34 107.52 - 67. A(C 0,C 7,C 6) 106.37 -0.000086 -0.12 106.25 - 68. A(C 6,C 7,H 21) 112.57 0.001130 -0.78 111.79 - 69. A(C 0,C 7,H 21) 111.54 -0.000339 0.02 111.57 - 70. A(C 6,C 7,H 20) 109.51 -0.000459 0.39 109.90 - 71. A(C 0,C 7,H 20) 109.65 0.000089 0.17 109.82 - 72. D(H 10,C 1,C 0,C 7) -80.05 -0.000260 1.34 -78.71 - 73. D(H 11,C 1,C 0,C 7) 160.01 0.000259 0.85 160.85 - 74. D(C 2,C 1,C 0,C 7) 37.49 -0.000337 1.33 38.83 - 75. D(C 2,C 1,C 0,H 8) -80.94 -0.000375 1.42 -79.51 - 76. D(C 2,C 1,C 0,H 9) 158.87 -0.000328 1.25 160.12 - 77. D(H 10,C 1,C 0,H 9) 41.33 -0.000251 1.25 42.58 - 78. D(H 11,C 1,C 0,H 8) 41.58 0.000221 0.94 42.51 - 79. D(H 10,C 1,C 0,H 8) 161.52 -0.000298 1.43 162.95 - 80. D(H 11,C 1,C 0,H 9) -78.62 0.000268 0.76 -77.86 - 81. D(C 6,C 2,C 1,H 10) 85.45 0.000179 -0.76 84.69 - 82. D(C 3,C 2,C 1,H 11) -38.47 0.000379 -0.98 -39.45 - 83. D(C 3,C 2,C 1,C 0) 83.77 0.000367 -1.08 82.69 - 84. D(C 6,C 2,C 1,C 0) -32.11 0.000232 -0.76 -32.88 - 85. D(C 6,C 2,C 1,H 11) -154.35 0.000243 -0.66 -155.01 - 86. D(C 3,C 2,C 1,H 10) -158.67 0.000315 -1.08 -159.75 - 87. D(H 12,C 2,C 1,H 10) -35.20 -0.000011 -0.72 -35.93 - 88. D(H 12,C 2,C 1,H 11) 85.00 0.000053 -0.62 84.38 - 89. D(H 12,C 2,C 1,C 0) -152.76 0.000042 -0.73 -153.49 - 90. D(H 14,C 3,C 2,C 6) 131.33 -0.000156 0.38 131.71 - 91. D(H 14,C 3,C 2,C 1) 15.90 -0.000161 0.67 16.57 - 92. D(H 13,C 3,C 2,H 12) 11.20 0.000060 0.55 11.75 - 93. D(H 13,C 3,C 2,C 6) -109.53 -0.000175 0.57 -108.96 - 94. D(H 13,C 3,C 2,C 1) 135.05 -0.000180 0.85 135.90 - 95. D(C 4,C 3,C 2,C 6) 8.84 -0.000351 0.92 9.76 - 96. D(C 4,C 3,C 2,H 12) 129.57 -0.000116 0.90 130.48 - 97. D(H 14,C 3,C 2,H 12) -107.95 0.000079 0.36 -107.58 - 98. D(C 4,C 3,C 2,C 1) -106.58 -0.000356 1.21 -105.38 - 99. D(C 5,C 4,C 3,C 2) -28.66 0.000421 -1.36 -30.01 - 100. D(C 5,C 4,C 3,H 13) 89.62 -0.000143 -0.86 88.76 - 101. D(C 5,C 4,C 3,H 14) -151.78 -0.000715 -0.33 -152.11 - 102. D(H 16,C 4,C 3,H 14) -33.42 -0.000240 -0.68 -34.11 - 103. D(H 16,C 4,C 3,H 13) -152.02 0.000331 -1.22 -153.24 - 104. D(H 16,C 4,C 3,C 2) 89.70 0.000895 -1.71 87.99 - 105. D(H 15,C 4,C 3,H 14) 86.85 -0.000487 -0.36 86.49 - 106. D(H 15,C 4,C 3,H 13) -31.75 0.000085 -0.90 -32.65 - 107. D(H 15,C 4,C 3,C 2) -150.03 0.000648 -1.39 -151.42 - 108. D(H 18,C 5,C 4,H 16) 41.63 0.000209 0.94 42.57 - 109. D(H 18,C 5,C 4,H 15) -78.57 0.000262 0.77 -77.81 - 110. D(H 18,C 5,C 4,C 3) 160.14 0.000294 0.79 160.92 - 111. D(H 17,C 5,C 4,H 16) 161.57 -0.000315 1.44 163.01 - 112. D(H 17,C 5,C 4,H 15) 41.38 -0.000262 1.26 42.64 - 113. D(H 17,C 5,C 4,C 3) -79.92 -0.000231 1.28 -78.63 - 114. D(C 6,C 5,C 4,C 3) 37.61 -0.000310 1.28 38.89 - 115. D(C 6,C 5,C 4,H 16) -80.90 -0.000395 1.43 -79.46 - 116. D(C 6,C 5,C 4,H 15) 158.91 -0.000342 1.26 160.16 - 117. D(H 19,C 6,C 5,H 17) -35.26 -0.000001 -0.71 -35.97 - 118. D(H 19,C 6,C 5,C 4) -152.80 0.000041 -0.71 -153.51 - 119. D(C 7,C 6,C 5,H 18) -38.55 0.000368 -0.95 -39.50 - 120. D(C 7,C 6,C 5,C 4) 83.71 0.000366 -1.06 82.65 - 121. D(C 2,C 6,C 5,H 18) -154.42 0.000224 -0.63 -155.06 - 122. D(C 2,C 6,C 5,H 17) 85.39 0.000179 -0.75 84.64 - 123. D(C 2,C 6,C 5,C 4) -32.16 0.000221 -0.75 -32.90 - 124. D(H 19,C 6,C 2,H 12) 14.68 0.000078 -0.19 14.48 - 125. D(H 19,C 6,C 2,C 3) 133.97 -0.000092 0.02 133.99 - 126. D(H 19,C 6,C 2,C 1) -104.98 0.000198 -0.33 -105.31 - 127. D(C 7,C 6,C 2,H 12) 134.00 -0.000075 0.00 134.00 - 128. D(C 7,C 6,C 2,C 3) -106.70 -0.000245 0.22 -106.49 - 129. D(C 7,C 6,C 5,H 17) -158.74 0.000323 -1.06 -159.81 - 130. D(C 7,C 6,C 2,C 1) 14.34 0.000046 -0.13 14.21 - 131. D(C 5,C 6,C 2,H 12) -105.00 0.000195 -0.32 -105.32 - 132. D(C 5,C 6,C 2,C 3) 14.29 0.000024 -0.10 14.19 - 133. D(H 19,C 6,C 5,H 18) 84.93 0.000044 -0.60 84.33 - 134. D(C 5,C 6,C 2,C 1) 135.34 0.000315 -0.45 134.89 - 135. D(H 21,C 7,C 6,H 19) -108.09 0.000069 0.42 -107.67 - 136. D(H 21,C 7,C 6,C 5) 15.78 -0.000169 0.71 16.49 - 137. D(H 20,C 7,C 6,H 19) 11.04 0.000041 0.62 11.65 - 138. D(H 20,C 7,C 6,C 5) 134.90 -0.000196 0.91 135.81 - 139. D(H 20,C 7,C 6,C 2) -109.70 -0.000199 0.64 -109.06 - 140. D(C 0,C 7,C 6,C 5) -106.68 -0.000381 1.25 -105.42 - 141. D(C 0,C 7,C 6,C 2) 8.73 -0.000384 0.98 9.71 - 142. D(H 21,C 7,C 0,H 9) 86.93 -0.000509 -0.36 86.56 - 143. D(H 21,C 7,C 0,H 8) -33.35 -0.000278 -0.67 -34.03 - 144. D(H 21,C 7,C 0,C 1) -151.61 -0.000673 -0.40 -152.01 - 145. D(C 0,C 7,C 6,H 19) 129.46 -0.000143 0.96 130.41 - 146. D(H 20,C 7,C 0,H 9) -31.65 0.000077 -0.91 -32.55 - 147. D(H 20,C 7,C 0,H 8) -151.93 0.000308 -1.22 -153.15 - 148. D(H 20,C 7,C 0,C 1) 89.82 -0.000087 -0.95 88.87 - 149. D(H 21,C 7,C 6,C 2) 131.18 -0.000172 0.44 131.62 - 150. D(C 6,C 7,C 0,H 9) -149.98 0.000623 -1.39 -151.37 - 151. D(C 6,C 7,C 0,H 8) 89.74 0.000854 -1.70 88.04 - 152. D(C 6,C 7,C 0,C 1) -28.51 0.000459 -1.43 -29.94 - ---------------------------------------------------------------------------- - - ************************************************************* - * GEOMETRY OPTIMIZATION CYCLE 3 * - ************************************************************* ---------------------------------- -CARTESIAN COORDINATES (ANGSTROEM) ---------------------------------- - C -1.688892 0.110555 0.838929 - C -1.487880 -1.018290 -0.167108 - C -0.088001 -0.769291 -0.731798 - C 1.043682 -1.325583 0.154806 - C 1.683125 -0.115834 0.841502 - C 1.484275 1.015358 -0.162300 - C 0.085172 0.767987 -0.729671 - C -1.047503 1.322045 0.157119 - H -1.173838 -0.122387 1.770474 - H -2.740485 0.277951 1.068830 - H -2.227954 -0.939663 -0.965143 - H -1.583761 -2.004133 0.285749 - H -0.005328 -1.182022 -1.738588 - H 1.784243 -1.833370 -0.464143 - H 0.671687 -2.047435 0.879948 - H 2.734248 -0.283624 1.073308 - H 1.166063 0.114491 1.772522 - H 2.225628 0.937925 -0.959263 - H 1.579857 2.000291 0.292581 - H 0.003743 1.183225 -1.735509 - H -1.786675 1.833075 -0.460894 - H -0.675878 2.040782 0.885491 - ----------------------------- -CARTESIAN COORDINATES (A.U.) ----------------------------- - NO LB ZA FRAG MASS X Y Z - 0 C 6.0000 0 12.011 -3.191544 0.208918 1.585346 - 1 C 6.0000 0 12.011 -2.811685 -1.924289 -0.315789 - 2 C 6.0000 0 12.011 -0.166298 -1.453750 -1.382898 - 3 C 6.0000 0 12.011 1.972274 -2.504988 0.292540 - 4 C 6.0000 0 12.011 3.180646 -0.218895 1.590208 - 5 C 6.0000 0 12.011 2.804874 1.918749 -0.306702 - 6 C 6.0000 0 12.011 0.160952 1.451284 -1.378878 - 7 C 6.0000 0 12.011 -1.979494 2.498302 0.296912 - 8 H 1.0000 0 1.008 -2.218232 -0.231278 3.345711 - 9 H 1.0000 0 1.008 -5.178766 0.525251 2.019796 - 10 H 1.0000 0 1.008 -4.210223 -1.775706 -1.823857 - 11 H 1.0000 0 1.008 -2.992874 -3.787262 0.539987 - 12 H 1.0000 0 1.008 -0.010068 -2.233698 -3.285455 - 13 H 1.0000 0 1.008 3.371731 -3.464568 -0.877104 - 14 H 1.0000 0 1.008 1.269305 -3.869091 1.662860 - 15 H 1.0000 0 1.008 5.166981 -0.535973 2.028259 - 16 H 1.0000 0 1.008 2.203539 0.216357 3.349582 - 17 H 1.0000 0 1.008 4.205828 1.772422 -1.812745 - 18 H 1.0000 0 1.008 2.985498 3.780001 0.552897 - 19 H 1.0000 0 1.008 0.007074 2.235971 -3.279636 - 20 H 1.0000 0 1.008 -3.376327 3.464009 -0.870964 - 21 H 1.0000 0 1.008 -1.277225 3.856519 1.673335 - - ----------------------------------------------------------- - | ===================== | - | x T B | - | ===================== | - | S. Grimme | - | Mulliken Center for Theoretical Chemistry | - | University of Bonn | - | Aditya W. Sakti | - | Departemen Kimia | - | Universitas Pertamina | - ----------------------------------------------------------- - - * xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 - - xtb is free software: you can redistribute it and/or modify it under - the terms of the GNU Lesser General Public License as published by - the Free Software Foundation, either version 3 of the License, or - (at your option) any later version. - - xtb is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the - GNU Lesser General Public License for more details. - - Cite this work as: - * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, - J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, - e01493. DOI: 10.1002/wcms.1493 - - for GFN2-xTB: - * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, - 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 - for GFN1-xTB: - * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, - 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 - for GFN0-xTB: - * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. - DOI: 10.26434/chemrxiv.8326202.v1 - for GFN-FF: - * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. - DOI: 10.1002/anie.202004239 - - for ALPB and GBSA implicit solvation: - * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., - 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 - - for DFT-D4: - * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, - 147, 034112. DOI: 10.1063/1.4993215 - * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, - C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. - DOI: 10.1063/1.5090222 - * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. - 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A - - for sTDA-xTB: - * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. - DOI: 10.1063/1.4959605 - - in the mass-spec context: - * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. - DOI: 10.1039/c7sc00601b - * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. - DOI: 10.1021/acsomega.9b02011 - - for metadynamics refer to: - * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 - DOI: 10.1021/acs.jctc.9b00143 - - for SPH calculations refer to: - * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 - DOI: 10.1021/acs.jctc.0c01306 - - with help from (in alphabetical order) - P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher - M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman - C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer - J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher - M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber - - * started run on 2022/07/20 at 10:52:00.553 - - ------------------------------------------------- - | Calculation Setup | - ------------------------------------------------- - - program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 - hostname : compute - calculation namespace : cmmd - coordinate file : cmmd_XTB.xyz - number of atoms : 22 - number of electrons : 46 - charge : 0 - spin : 0.0 - first test random number : 0.94802716599394 - - ID Z sym. atoms - 1 6 C 1-8 - 2 1 H 9-22 - - ------------------------------------------------- - | G F N 2 - x T B | - ------------------------------------------------- - - Reference 10.1021/acs.jctc.8b01176 - * Hamiltonian: - H0-scaling (s, p, d) 1.850000 2.230000 2.230000 - zeta-weighting 0.500000 - * Dispersion: - s8 2.700000 - a1 0.520000 - a2 5.000000 - s9 5.000000 - * Repulsion: - kExp 1.500000 1.000000 - rExp 1.000000 - * Coulomb: - alpha 2.000000 - third order shell-resolved - anisotropic true - a3 3.000000 - a5 4.000000 - cn-shift 1.200000 - cn-exp 4.000000 - max-rad 5.000000 - -q/qsh data taken from xtbrestart -CAMM data taken from xtbrestart - - ................................................... - : SETUP : - :.................................................: - : # basis functions 46 : - : # atomic orbitals 46 : - : # shells 30 : - : # electrons 46 : - : max. iterations 250 : - : Hamiltonian GFN2-xTB : - : restarted? true : - : GBSA solvation false : - : PC potential false : - : electronic temp. 300.0000000 K : - : accuracy 1.0000000 : - : -> integral cutoff 0.2500000E+02 : - : -> integral neglect 0.1000000E-07 : - : -> SCF convergence 0.1000000E-05 Eh : - : -> wf. convergence 0.1000000E-03 e : - : Broyden damping 0.4000000 : - ................................................... - - iter E dE RMSdq gap omega full diag - 1 -24.6543578 -0.246544E+02 0.658E-02 12.17 0.0 T - 2 -24.6543596 -0.175496E-05 0.395E-02 12.18 1.0 T - 3 -24.6543596 -0.414442E-09 0.380E-03 12.18 5.6 T - 4 -24.6543597 -0.162780E-06 0.129E-03 12.18 16.5 T - 5 -24.6543597 -0.720550E-08 0.496E-04 12.18 43.0 T - 6 -24.6543597 -0.330889E-09 0.108E-04 12.18 196.5 T - - *** convergence criteria satisfied after 6 iterations *** - - # Occupation Energy/Eh Energy/eV - ------------------------------------------------------------- - 1 2.0000 -0.6383651 -17.3708 - ... ... ... ... - 17 2.0000 -0.4407360 -11.9930 - 18 2.0000 -0.4298123 -11.6958 - 19 2.0000 -0.4272048 -11.6248 - 20 2.0000 -0.4225013 -11.4968 - 21 2.0000 -0.4195723 -11.4171 - 22 2.0000 -0.4150140 -11.2931 - 23 2.0000 -0.4079907 -11.1020 (HOMO) - 24 0.0395180 1.0753 (LUMO) - 25 0.0513958 1.3986 - 26 0.0606660 1.6508 - 27 0.1042374 2.8364 - 28 0.1142469 3.1088 - ... ... ... - 46 0.3581152 9.7448 - ------------------------------------------------------------- - HL-Gap 0.4475087 Eh 12.1773 eV - Fermi-level -0.1842364 Eh -5.0133 eV - - SCC (total) 0 d, 0 h, 0 min, 0.022 sec - SCC setup ... 0 min, 0.000 sec ( 0.836%) - Dispersion ... 0 min, 0.000 sec ( 0.822%) - classical contributions ... 0 min, 0.000 sec ( 0.306%) - integral evaluation ... 0 min, 0.004 sec ( 16.145%) - iterations ... 0 min, 0.008 sec ( 34.823%) - molecular gradient ... 0 min, 0.010 sec ( 46.270%) - printout ... 0 min, 0.000 sec ( 0.757%) - - ::::::::::::::::::::::::::::::::::::::::::::::::::::: - :: SUMMARY :: - ::::::::::::::::::::::::::::::::::::::::::::::::::::: - :: total energy -24.300625110612 Eh :: - :: gradient norm 0.003156696089 Eh/a0 :: - :: HOMO-LUMO gap 12.177332188715 eV :: - ::.................................................:: - :: SCC energy -24.654359728011 Eh :: - :: -> isotropic ES 0.003027973490 Eh :: - :: -> anisotropic ES 0.005973133734 Eh :: - :: -> anisotropic XC 0.013522639887 Eh :: - :: -> dispersion -0.016724130304 Eh :: - :: repulsion energy 0.353649214559 Eh :: - :: add. restraining 0.000000000000 Eh :: - :: total charge -0.000000000000 e :: - ::::::::::::::::::::::::::::::::::::::::::::::::::::: - - -Property printout bound to 'properties.out' - - ------------------------------------------------- - | TOTAL ENERGY -24.300625110612 Eh | - | GRADIENT NORM 0.003156696089 Eh/α | - | HOMO-LUMO GAP 12.177332188715 eV | - ------------------------------------------------- - ------------------------------------------------------------------------- - * finished run on 2022/07/20 at 10:52:00.589 ------------------------------------------------------------------------- - total: - * wall-time: 0 d, 0 h, 0 min, 0.036 sec - * cpu-time: 0 d, 0 h, 0 min, 0.036 sec - * ratio c/w: 0.985 speedup - SCF: - * wall-time: 0 d, 0 h, 0 min, 0.023 sec - * cpu-time: 0 d, 0 h, 0 min, 0.022 sec - * ratio c/w: 0.975 speedup - - -------------------------- -------------------- -FINAL SINGLE POINT ENERGY -24.300625110610 -------------------------- -------------------- - ------------------------------------------------------------------------------- - ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------- - -Reading the OPT-File .... done -Getting information on internals .... done -Copying old internal coords+grads .... done -Making the new internal coordinates .... (new redundants).... done -Validating the new internal coordinates .... (new redundants).... done -Calculating the B-matrix .... done -Calculating the G,G- and P matrices .... done -Transforming gradient to internals .... done -Projecting the internal gradient .... done -Number of atoms .... 22 -Number of internal coordinates .... 152 -Current Energy .... -24.300625111 Eh -Current gradient norm .... 0.003156696 Eh/bohr -Maximum allowed component of the step .... 0.300 -Current trust radius .... 0.300 -Updating the Hessian (BFGS) .... done -Forming the augmented Hessian .... done -Diagonalizing the augmented Hessian .... done -Last element of RFO vector .... 0.998072226 -Lowest eigenvalues of augmented Hessian: - -0.000046364 0.007987686 0.011878199 0.013558429 0.030389386 -Length of the computed step .... 0.062183004 -The final length of the internal step .... 0.062183004 -Converting the step to cartesian space: - Initial RMS(Int)= 0.0050437077 -Transforming coordinates: - Iter 0: RMS(Cart)= 0.0086300932 RMS(Int)= 0.0050405579 - Iter 1: RMS(Cart)= 0.0000326254 RMS(Int)= 0.0000184461 - Iter 2: RMS(Cart)= 0.0000002433 RMS(Int)= 0.0000001581 - Iter 3: RMS(Cart)= 0.0000000020 RMS(Int)= 0.0000000012 -done -Storing new coordinates .... done - - .--------------------. - ----------------------|Geometry convergence|------------------------- - Item value Tolerance Converged - --------------------------------------------------------------------- - Energy change -0.0002218035 0.0000050000 NO - RMS gradient 0.0001773923 0.0001000000 NO - MAX gradient 0.0006093790 0.0003000000 NO - RMS step 0.0050437077 0.0020000000 NO - MAX step 0.0108650629 0.0040000000 NO - ........................................................ - Max(Bonds) 0.0006 Max(Angles) 0.17 - Max(Dihed) 0.62 Max(Improp) 0.00 - --------------------------------------------------------------------- - -The optimization has not yet converged - more geometry cycles are needed - - - --------------------------------------------------------------------------- - Redundant Internal Coordinates - (Angstroem and degrees) - - Definition Value dE/dq Step New-Value - ---------------------------------------------------------------------------- - 1. B(C 1,C 0) 1.5254 0.000434 -0.0003 1.5251 - 2. B(C 2,C 1) 1.5299 0.000117 0.0001 1.5300 - 3. B(C 3,C 2) 1.5415 0.000198 0.0001 1.5416 - 4. B(C 4,C 3) 1.5310 0.000609 -0.0005 1.5305 - 5. B(C 5,C 4) 1.5254 0.000428 -0.0003 1.5251 - 6. B(C 6,C 5) 1.5299 0.000130 0.0001 1.5300 - 7. B(C 6,C 2) 1.5470 0.000235 0.0004 1.5474 - 8. B(C 7,C 6) 1.5415 0.000218 0.0001 1.5416 - 9. B(C 7,C 0) 1.5310 0.000602 -0.0005 1.5305 - 10. B(H 8,C 0) 1.0896 -0.000237 -0.0000 1.0896 - 11. B(H 9,C 0) 1.0894 -0.000312 0.0002 1.0896 - 12. B(H 10,C 1) 1.0912 -0.000336 0.0002 1.0914 - 13. B(H 11,C 1) 1.0891 -0.000364 0.0003 1.0894 - 14. B(H 12,C 2) 1.0912 -0.000320 0.0002 1.0915 - 15. B(H 13,C 3) 1.0906 -0.000256 -0.0000 1.0906 - 16. B(H 14,C 3) 1.0887 -0.000503 0.0005 1.0892 - 17. B(H 15,C 4) 1.0894 -0.000315 0.0002 1.0896 - 18. B(H 16,C 4) 1.0896 -0.000264 0.0000 1.0896 - 19. B(H 17,C 5) 1.0912 -0.000339 0.0002 1.0914 - 20. B(H 18,C 5) 1.0891 -0.000365 0.0003 1.0894 - 21. B(H 19,C 6) 1.0912 -0.000328 0.0003 1.0915 - 22. B(H 20,C 7) 1.0906 -0.000226 -0.0001 1.0906 - 23. B(H 21,C 7) 1.0887 -0.000531 0.0006 1.0892 - 24. A(C 1,C 0,H 9) 112.34 -0.000105 0.06 112.40 - 25. A(C 7,C 0,H 9) 112.14 0.000015 0.02 112.16 - 26. A(C 1,C 0,H 8) 110.08 0.000175 -0.07 110.01 - 27. A(H 8,C 0,H 9) 107.98 -0.000088 0.08 108.06 - 28. A(C 1,C 0,C 7) 103.69 0.000025 -0.13 103.56 - 29. A(C 7,C 0,H 8) 110.60 -0.000012 0.03 110.63 - 30. A(C 0,C 1,H 11) 112.58 -0.000120 0.13 112.71 - 31. A(C 2,C 1,H 11) 112.42 0.000102 -0.06 112.36 - 32. A(C 0,C 1,H 10) 109.85 0.000158 -0.07 109.78 - 33. A(C 2,C 1,H 10) 109.81 0.000134 -0.06 109.75 - 34. A(C 0,C 1,C 2) 104.10 -0.000111 -0.05 104.05 - 35. A(H 10,C 1,H 11) 108.04 -0.000147 0.10 108.13 - 36. A(C 1,C 2,H 12) 110.38 0.000013 0.04 110.42 - 37. A(C 1,C 2,C 6) 105.29 0.000113 -0.06 105.23 - 38. A(C 3,C 2,C 6) 106.00 0.000079 -0.06 105.94 - 39. A(C 3,C 2,H 12) 109.79 0.000025 0.06 109.84 - 40. A(C 1,C 2,C 3) 113.62 -0.000204 0.01 113.64 - 41. A(C 6,C 2,H 12) 111.63 -0.000022 -0.00 111.63 - 42. A(H 13,C 3,H 14) 107.54 -0.000195 0.14 107.68 - 43. A(C 4,C 3,H 14) 111.58 -0.000125 0.07 111.66 - 44. A(C 2,C 3,H 14) 111.81 0.000229 -0.17 111.64 - 45. A(C 2,C 3,H 13) 109.88 0.000033 0.03 109.92 - 46. A(C 2,C 3,C 4) 106.23 -0.000157 -0.01 106.21 - 47. A(C 4,C 3,H 13) 109.81 0.000226 -0.06 109.75 - 48. A(C 3,C 4,H 15) 112.13 0.000018 0.03 112.16 - 49. A(H 15,C 4,H 16) 107.98 -0.000096 0.08 108.06 - 50. A(C 5,C 4,H 16) 110.10 0.000191 -0.09 110.01 - 51. A(C 3,C 4,H 16) 110.61 -0.000011 0.02 110.63 - 52. A(C 5,C 4,H 15) 112.34 -0.000114 0.07 112.41 - 53. A(C 3,C 4,C 5) 103.67 0.000024 -0.12 103.55 - 54. A(C 4,C 5,C 6) 104.08 -0.000116 -0.05 104.04 - 55. A(H 17,C 5,H 18) 108.03 -0.000151 0.10 108.14 - 56. A(C 6,C 5,H 18) 112.42 0.000101 -0.06 112.36 - 57. A(C 4,C 5,H 18) 112.60 -0.000110 0.12 112.73 - 58. A(C 6,C 5,H 17) 109.81 0.000139 -0.06 109.75 - 59. A(C 4,C 5,H 17) 109.84 0.000153 -0.07 109.77 - 60. A(C 5,C 6,C 7) 113.61 -0.000204 0.02 113.63 - 61. A(C 5,C 6,H 19) 110.40 0.000014 0.03 110.43 - 62. A(C 2,C 6,H 19) 111.62 -0.000027 0.00 111.62 - 63. A(C 2,C 6,C 7) 106.00 0.000077 -0.06 105.95 - 64. A(C 2,C 6,C 5) 105.28 0.000112 -0.05 105.23 - 65. A(C 7,C 6,H 19) 109.79 0.000030 0.05 109.85 - 66. A(H 20,C 7,H 21) 107.53 -0.000202 0.14 107.67 - 67. A(C 0,C 7,C 6) 106.24 -0.000161 -0.02 106.22 - 68. A(C 6,C 7,H 21) 111.80 0.000232 -0.17 111.63 - 69. A(C 0,C 7,H 21) 111.56 -0.000131 0.08 111.64 - 70. A(C 6,C 7,H 20) 109.90 0.000045 0.02 109.93 - 71. A(C 0,C 7,H 20) 109.83 0.000229 -0.07 109.76 - 72. D(H 10,C 1,C 0,C 7) -78.71 -0.000112 0.55 -78.15 - 73. D(H 11,C 1,C 0,C 7) 160.85 0.000044 0.39 161.24 - 74. D(C 2,C 1,C 0,C 7) 38.82 0.000059 0.42 39.24 - 75. D(C 2,C 1,C 0,H 8) -79.51 -0.000024 0.49 -79.02 - 76. D(C 2,C 1,C 0,H 9) 160.12 0.000037 0.40 160.51 - 77. D(H 10,C 1,C 0,H 9) 42.59 -0.000134 0.53 43.12 - 78. D(H 11,C 1,C 0,H 8) 42.51 -0.000039 0.46 42.97 - 79. D(H 10,C 1,C 0,H 8) 162.96 -0.000195 0.62 163.58 - 80. D(H 11,C 1,C 0,H 9) -77.86 0.000022 0.37 -77.49 - 81. D(C 6,C 2,C 1,H 10) 84.69 0.000145 -0.36 84.33 - 82. D(C 3,C 2,C 1,H 11) -39.45 0.000179 -0.41 -39.86 - 83. D(C 3,C 2,C 1,C 0) 82.69 0.000017 -0.32 82.37 - 84. D(C 6,C 2,C 1,C 0) -32.87 -0.000043 -0.22 -33.09 - 85. D(C 6,C 2,C 1,H 11) -155.01 0.000118 -0.32 -155.32 - 86. D(C 3,C 2,C 1,H 10) -159.75 0.000205 -0.46 -160.21 - 87. D(H 12,C 2,C 1,H 10) -35.93 0.000097 -0.34 -36.27 - 88. D(H 12,C 2,C 1,H 11) 84.38 0.000071 -0.30 84.08 - 89. D(H 12,C 2,C 1,C 0) -153.49 -0.000090 -0.20 -153.69 - 90. D(H 14,C 3,C 2,C 6) 131.71 -0.000074 0.29 132.00 - 91. D(H 14,C 3,C 2,C 1) 16.57 -0.000153 0.38 16.96 - 92. D(H 13,C 3,C 2,H 12) 11.75 -0.000116 0.37 12.12 - 93. D(H 13,C 3,C 2,C 6) -108.96 -0.000150 0.37 -108.59 - 94. D(H 13,C 3,C 2,C 1) 135.90 -0.000229 0.47 136.37 - 95. D(C 4,C 3,C 2,C 6) 9.76 0.000046 0.31 10.07 - 96. D(C 4,C 3,C 2,H 12) 130.47 0.000080 0.31 130.78 - 97. D(H 14,C 3,C 2,H 12) -107.58 -0.000041 0.28 -107.29 - 98. D(C 4,C 3,C 2,C 1) -105.38 -0.000033 0.41 -104.97 - 99. D(C 5,C 4,C 3,C 2) -30.01 -0.000068 -0.44 -30.45 - 100. D(C 5,C 4,C 3,H 13) 88.76 0.000001 -0.44 88.32 - 101. D(C 5,C 4,C 3,H 14) -152.10 -0.000173 -0.26 -152.36 - 102. D(H 16,C 4,C 3,H 14) -34.11 0.000058 -0.42 -34.53 - 103. D(H 16,C 4,C 3,H 13) -153.24 0.000233 -0.60 -153.84 - 104. D(H 16,C 4,C 3,C 2) 87.98 0.000164 -0.60 87.38 - 105. D(H 15,C 4,C 3,H 14) 86.49 -0.000060 -0.28 86.20 - 106. D(H 15,C 4,C 3,H 13) -32.65 0.000115 -0.46 -33.11 - 107. D(H 15,C 4,C 3,C 2) -151.42 0.000046 -0.46 -151.88 - 108. D(H 18,C 5,C 4,H 16) 42.57 -0.000044 0.46 43.02 - 109. D(H 18,C 5,C 4,H 15) -77.81 0.000022 0.37 -77.44 - 110. D(H 18,C 5,C 4,C 3) 160.92 0.000047 0.37 161.29 - 111. D(H 17,C 5,C 4,H 16) 163.01 -0.000202 0.62 163.63 - 112. D(H 17,C 5,C 4,H 15) 42.64 -0.000136 0.53 43.17 - 113. D(H 17,C 5,C 4,C 3) -78.63 -0.000111 0.53 -78.10 - 114. D(C 6,C 5,C 4,C 3) 38.89 0.000060 0.40 39.29 - 115. D(C 6,C 5,C 4,H 16) -79.46 -0.000031 0.49 -78.98 - 116. D(C 6,C 5,C 4,H 15) 160.16 0.000035 0.40 160.56 - 117. D(H 19,C 6,C 5,H 17) -35.97 0.000094 -0.33 -36.31 - 118. D(H 19,C 6,C 5,C 4) -153.51 -0.000086 -0.20 -153.71 - 119. D(C 7,C 6,C 5,H 18) -39.50 0.000166 -0.39 -39.90 - 120. D(C 7,C 6,C 5,C 4) 82.65 0.000014 -0.30 82.35 - 121. D(C 2,C 6,C 5,H 18) -155.06 0.000108 -0.30 -155.36 - 122. D(C 2,C 6,C 5,H 17) 84.64 0.000137 -0.35 84.29 - 123. D(C 2,C 6,C 5,C 4) -32.90 -0.000044 -0.21 -33.11 - 124. D(H 19,C 6,C 2,H 12) 14.48 0.000023 -0.09 14.39 - 125. D(H 19,C 6,C 2,C 3) 133.99 0.000089 -0.06 133.93 - 126. D(H 19,C 6,C 2,C 1) -105.31 -0.000051 -0.10 -105.41 - 127. D(C 7,C 6,C 2,H 12) 134.00 0.000092 -0.07 133.93 - 128. D(C 7,C 6,C 2,C 3) -106.49 0.000159 -0.04 -106.53 - 129. D(C 7,C 6,C 5,H 17) -159.81 0.000194 -0.44 -160.25 - 130. D(C 7,C 6,C 2,C 1) 14.21 0.000019 -0.08 14.14 - 131. D(C 5,C 6,C 2,H 12) -105.32 -0.000049 -0.10 -105.41 - 132. D(C 5,C 6,C 2,C 3) 14.19 0.000018 -0.07 14.13 - 133. D(H 19,C 6,C 5,H 18) 84.34 0.000066 -0.29 84.05 - 134. D(C 5,C 6,C 2,C 1) 134.89 -0.000122 -0.11 134.79 - 135. D(H 21,C 7,C 6,H 19) -107.67 -0.000055 0.32 -107.36 - 136. D(H 21,C 7,C 6,C 5) 16.50 -0.000162 0.41 16.90 - 137. D(H 20,C 7,C 6,H 19) 11.65 -0.000130 0.40 12.05 - 138. D(H 20,C 7,C 6,C 5) 135.82 -0.000237 0.50 136.31 - 139. D(H 20,C 7,C 6,C 2) -109.06 -0.000160 0.41 -108.65 - 140. D(C 0,C 7,C 6,C 5) -105.42 -0.000033 0.42 -105.00 - 141. D(C 0,C 7,C 6,C 2) 9.70 0.000044 0.33 10.04 - 142. D(H 21,C 7,C 0,H 9) 86.57 -0.000062 -0.30 86.27 - 143. D(H 21,C 7,C 0,H 8) -34.03 0.000049 -0.43 -34.46 - 144. D(H 21,C 7,C 0,C 1) -152.00 -0.000164 -0.29 -152.29 - 145. D(C 0,C 7,C 6,H 19) 130.41 0.000074 0.33 130.74 - 146. D(H 20,C 7,C 0,H 9) -32.55 0.000123 -0.48 -33.04 - 147. D(H 20,C 7,C 0,H 8) -153.15 0.000234 -0.62 -153.77 - 148. D(H 20,C 7,C 0,C 1) 88.88 0.000021 -0.48 88.40 - 149. D(H 21,C 7,C 6,C 2) 131.62 -0.000085 0.32 131.94 - 150. D(C 6,C 7,C 0,H 9) -151.36 0.000040 -0.47 -151.83 - 151. D(C 6,C 7,C 0,H 8) 88.04 0.000151 -0.60 87.44 - 152. D(C 6,C 7,C 0,C 1) -29.94 -0.000062 -0.46 -30.40 - ---------------------------------------------------------------------------- - - ************************************************************* - * GEOMETRY OPTIMIZATION CYCLE 4 * - ************************************************************* ---------------------------------- -CARTESIAN COORDINATES (ANGSTROEM) ---------------------------------- - C -1.683044 0.109671 0.842540 - C -1.487918 -1.016665 -0.166983 - C -0.088217 -0.769447 -0.733107 - C 1.044132 -1.324679 0.153495 - C 1.677508 -0.115054 0.844955 - C 1.484328 1.013785 -0.162146 - C 0.085421 0.768184 -0.730926 - C -1.048036 1.321107 0.155745 - H -1.159198 -0.124866 1.768748 - H -2.733089 0.276104 1.081191 - H -2.228551 -0.930780 -0.963992 - H -1.585189 -2.004851 0.281233 - H -0.006427 -1.182147 -1.740251 - H 1.788442 -1.826774 -0.465552 - H 0.670352 -2.050064 0.874996 - H 2.727029 -0.281989 1.085508 - H 1.151587 0.116998 1.770600 - H 2.226192 0.929376 -0.958172 - H 1.581191 2.000949 0.288380 - H 0.004934 1.183520 -1.737080 - H -1.791083 1.825917 -0.462620 - H -0.674835 2.043756 0.880278 - ----------------------------- -CARTESIAN COORDINATES (A.U.) ----------------------------- - NO LB ZA FRAG MASS X Y Z - 0 C 6.0000 0 12.011 -3.180492 0.207249 1.592169 - 1 C 6.0000 0 12.011 -2.811758 -1.921218 -0.315552 - 2 C 6.0000 0 12.011 -0.166705 -1.454045 -1.385371 - 3 C 6.0000 0 12.011 1.973124 -2.503281 0.290064 - 4 C 6.0000 0 12.011 3.170030 -0.217421 1.596733 - 5 C 6.0000 0 12.011 2.804973 1.915776 -0.306412 - 6 C 6.0000 0 12.011 0.161423 1.451657 -1.381250 - 7 C 6.0000 0 12.011 -1.980501 2.496531 0.294315 - 8 H 1.0000 0 1.008 -2.190567 -0.235963 3.342448 - 9 H 1.0000 0 1.008 -5.164789 0.521760 2.043156 - 10 H 1.0000 0 1.008 -4.211351 -1.758920 -1.821681 - 11 H 1.0000 0 1.008 -2.995572 -3.788619 0.531453 - 12 H 1.0000 0 1.008 -0.012145 -2.233934 -3.288598 - 13 H 1.0000 0 1.008 3.379665 -3.452103 -0.879766 - 14 H 1.0000 0 1.008 1.266782 -3.874059 1.653503 - 15 H 1.0000 0 1.008 5.153339 -0.532883 2.051313 - 16 H 1.0000 0 1.008 2.176185 0.221094 3.345950 - 17 H 1.0000 0 1.008 4.206893 1.756266 -1.810683 - 18 H 1.0000 0 1.008 2.988019 3.781246 0.544960 - 19 H 1.0000 0 1.008 0.009323 2.236529 -3.282606 - 20 H 1.0000 0 1.008 -3.384657 3.450483 -0.874225 - 21 H 1.0000 0 1.008 -1.275254 3.862140 1.663485 - - ----------------------------------------------------------- - | ===================== | - | x T B | - | ===================== | - | S. Grimme | - | Mulliken Center for Theoretical Chemistry | - | University of Bonn | - | Aditya W. Sakti | - | Departemen Kimia | - | Universitas Pertamina | - ----------------------------------------------------------- - - * xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 - - xtb is free software: you can redistribute it and/or modify it under - the terms of the GNU Lesser General Public License as published by - the Free Software Foundation, either version 3 of the License, or - (at your option) any later version. - - xtb is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the - GNU Lesser General Public License for more details. - - Cite this work as: - * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, - J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, - e01493. DOI: 10.1002/wcms.1493 - - for GFN2-xTB: - * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, - 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 - for GFN1-xTB: - * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, - 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 - for GFN0-xTB: - * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. - DOI: 10.26434/chemrxiv.8326202.v1 - for GFN-FF: - * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. - DOI: 10.1002/anie.202004239 - - for ALPB and GBSA implicit solvation: - * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., - 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 - - for DFT-D4: - * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, - 147, 034112. DOI: 10.1063/1.4993215 - * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, - C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. - DOI: 10.1063/1.5090222 - * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. - 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A - - for sTDA-xTB: - * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. - DOI: 10.1063/1.4959605 - - in the mass-spec context: - * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. - DOI: 10.1039/c7sc00601b - * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. - DOI: 10.1021/acsomega.9b02011 - - for metadynamics refer to: - * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 - DOI: 10.1021/acs.jctc.9b00143 - - for SPH calculations refer to: - * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 - DOI: 10.1021/acs.jctc.0c01306 - - with help from (in alphabetical order) - P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher - M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman - C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer - J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher - M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber - - * started run on 2022/07/20 at 10:52:00.703 - - ------------------------------------------------- - | Calculation Setup | - ------------------------------------------------- - - program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 - hostname : compute - calculation namespace : cmmd - coordinate file : cmmd_XTB.xyz - number of atoms : 22 - number of electrons : 46 - charge : 0 - spin : 0.0 - first test random number : 0.74729123045172 - - ID Z sym. atoms - 1 6 C 1-8 - 2 1 H 9-22 - - ------------------------------------------------- - | G F N 2 - x T B | - ------------------------------------------------- - - Reference 10.1021/acs.jctc.8b01176 - * Hamiltonian: - H0-scaling (s, p, d) 1.850000 2.230000 2.230000 - zeta-weighting 0.500000 - * Dispersion: - s8 2.700000 - a1 0.520000 - a2 5.000000 - s9 5.000000 - * Repulsion: - kExp 1.500000 1.000000 - rExp 1.000000 - * Coulomb: - alpha 2.000000 - third order shell-resolved - anisotropic true - a3 3.000000 - a5 4.000000 - cn-shift 1.200000 - cn-exp 4.000000 - max-rad 5.000000 - -q/qsh data taken from xtbrestart -CAMM data taken from xtbrestart - - ................................................... - : SETUP : - :.................................................: - : # basis functions 46 : - : # atomic orbitals 46 : - : # shells 30 : - : # electrons 46 : - : max. iterations 250 : - : Hamiltonian GFN2-xTB : - : restarted? true : - : GBSA solvation false : - : PC potential false : - : electronic temp. 300.0000000 K : - : accuracy 1.0000000 : - : -> integral cutoff 0.2500000E+02 : - : -> integral neglect 0.1000000E-07 : - : -> SCF convergence 0.1000000E-05 Eh : - : -> wf. convergence 0.1000000E-03 e : - : Broyden damping 0.4000000 : - ................................................... - - iter E dE RMSdq gap omega full diag - 1 -24.6540796 -0.246541E+02 0.226E-02 12.18 0.0 T - 2 -24.6540797 -0.953014E-07 0.134E-02 12.18 1.6 T - 3 -24.6540797 0.507740E-09 0.119E-03 12.18 17.9 T - 4 -24.6540797 -0.195129E-07 0.408E-04 12.18 52.2 T - 5 -24.6540797 -0.218265E-09 0.923E-05 12.18 231.0 T - - *** convergence criteria satisfied after 5 iterations *** - - # Occupation Energy/Eh Energy/eV - ------------------------------------------------------------- - 1 2.0000 -0.6384597 -17.3734 - ... ... ... ... - 17 2.0000 -0.4407735 -11.9941 - 18 2.0000 -0.4297046 -11.6929 - 19 2.0000 -0.4270624 -11.6210 - 20 2.0000 -0.4224742 -11.4961 - 21 2.0000 -0.4196085 -11.4181 - 22 2.0000 -0.4152110 -11.2985 - 23 2.0000 -0.4080611 -11.1039 (HOMO) - 24 0.0395512 1.0762 (LUMO) - 25 0.0511671 1.3923 - 26 0.0611952 1.6652 - 27 0.1039409 2.8284 - 28 0.1142742 3.1096 - ... ... ... - 46 0.3580815 9.7439 - ------------------------------------------------------------- - HL-Gap 0.4476123 Eh 12.1802 eV - Fermi-level -0.1842549 Eh -5.0138 eV - - SCC (total) 0 d, 0 h, 0 min, 0.022 sec - SCC setup ... 0 min, 0.000 sec ( 0.901%) - Dispersion ... 0 min, 0.000 sec ( 0.898%) - classical contributions ... 0 min, 0.000 sec ( 0.337%) - integral evaluation ... 0 min, 0.004 sec ( 17.102%) - iterations ... 0 min, 0.007 sec ( 31.886%) - molecular gradient ... 0 min, 0.010 sec ( 47.804%) - printout ... 0 min, 0.000 sec ( 1.018%) - - ::::::::::::::::::::::::::::::::::::::::::::::::::::: - :: SUMMARY :: - ::::::::::::::::::::::::::::::::::::::::::::::::::::: - :: total energy -24.300658534303 Eh :: - :: gradient norm 0.002375951206 Eh/a0 :: - :: HOMO-LUMO gap 12.180150127500 eV :: - ::.................................................:: - :: SCC energy -24.654079723102 Eh :: - :: -> isotropic ES 0.003027164547 Eh :: - :: -> anisotropic ES 0.005960974459 Eh :: - :: -> anisotropic XC 0.013539721725 Eh :: - :: -> dispersion -0.016736329804 Eh :: - :: repulsion energy 0.353336033641 Eh :: - :: add. restraining 0.000000000000 Eh :: - :: total charge -0.000000000000 e :: - ::::::::::::::::::::::::::::::::::::::::::::::::::::: - - -Property printout bound to 'properties.out' - - ------------------------------------------------- - | TOTAL ENERGY -24.300658534303 Eh | - | GRADIENT NORM 0.002375951206 Eh/α | - | HOMO-LUMO GAP 12.180150127500 eV | - ------------------------------------------------- - ------------------------------------------------------------------------- - * finished run on 2022/07/20 at 10:52:00.740 ------------------------------------------------------------------------- - total: - * wall-time: 0 d, 0 h, 0 min, 0.037 sec - * cpu-time: 0 d, 0 h, 0 min, 0.036 sec - * ratio c/w: 0.984 speedup - SCF: - * wall-time: 0 d, 0 h, 0 min, 0.022 sec - * cpu-time: 0 d, 0 h, 0 min, 0.021 sec - * ratio c/w: 0.977 speedup - - -------------------------- -------------------- -FINAL SINGLE POINT ENERGY -24.300658534300 -------------------------- -------------------- - ------------------------------------------------------------------------------- - ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------- - -Reading the OPT-File .... done -Getting information on internals .... done -Copying old internal coords+grads .... done -Making the new internal coordinates .... (new redundants).... done -Validating the new internal coordinates .... (new redundants).... done -Calculating the B-matrix .... done -Calculating the G,G- and P matrices .... done -Transforming gradient to internals .... done -Projecting the internal gradient .... done -Number of atoms .... 22 -Number of internal coordinates .... 152 -Current Energy .... -24.300658534 Eh -Current gradient norm .... 0.002375951 Eh/bohr -Maximum allowed component of the step .... 0.300 -Current trust radius .... 0.300 -Updating the Hessian (BFGS) .... done -Forming the augmented Hessian .... done -Diagonalizing the augmented Hessian .... done -Last element of RFO vector .... 0.997981064 -Lowest eigenvalues of augmented Hessian: - -0.000032000 0.005055029 0.012132475 0.013559022 0.030388847 -Length of the computed step .... 0.063640660 -The final length of the internal step .... 0.063640660 -Converting the step to cartesian space: - Initial RMS(Int)= 0.0051619391 -Transforming coordinates: - Iter 0: RMS(Cart)= 0.0073889616 RMS(Int)= 0.0051592765 - Iter 1: RMS(Cart)= 0.0000245340 RMS(Int)= 0.0000145627 - Iter 2: RMS(Cart)= 0.0000001640 RMS(Int)= 0.0000001271 - Iter 3: RMS(Cart)= 0.0000000013 RMS(Int)= 0.0000000008 -done -Storing new coordinates .... done - - .--------------------. - ----------------------|Geometry convergence|------------------------- - Item value Tolerance Converged - --------------------------------------------------------------------- - Energy change -0.0000334237 0.0000050000 NO - RMS gradient 0.0001165213 0.0001000000 NO - MAX gradient 0.0004043704 0.0003000000 NO - RMS step 0.0051619391 0.0020000000 NO - MAX step 0.0117374549 0.0040000000 NO - ........................................................ - Max(Bonds) 0.0009 Max(Angles) 0.16 - Max(Dihed) 0.67 Max(Improp) 0.00 - --------------------------------------------------------------------- - -The optimization has not yet converged - more geometry cycles are needed - - - --------------------------------------------------------------------------- - Redundant Internal Coordinates - (Angstroem and degrees) - - Definition Value dE/dq Step New-Value - ---------------------------------------------------------------------------- - 1. B(C 1,C 0) 1.5251 0.000327 -0.0007 1.5244 - 2. B(C 2,C 1) 1.5300 0.000124 -0.0001 1.5298 - 3. B(C 3,C 2) 1.5416 0.000154 -0.0002 1.5415 - 4. B(C 4,C 3) 1.5305 0.000404 -0.0009 1.5296 - 5. B(C 5,C 4) 1.5251 0.000328 -0.0007 1.5244 - 6. B(C 6,C 5) 1.5300 0.000125 -0.0001 1.5298 - 7. B(C 6,C 2) 1.5474 0.000110 0.0003 1.5477 - 8. B(C 7,C 6) 1.5416 0.000165 -0.0002 1.5415 - 9. B(C 7,C 0) 1.5305 0.000401 -0.0009 1.5296 - 10. B(H 8,C 0) 1.0896 -0.000192 0.0003 1.0899 - 11. B(H 9,C 0) 1.0896 -0.000132 0.0003 1.0899 - 12. B(H 10,C 1) 1.0914 -0.000227 0.0005 1.0918 - 13. B(H 11,C 1) 1.0894 -0.000134 0.0003 1.0897 - 14. B(H 12,C 2) 1.0915 -0.000166 0.0004 1.0919 - 15. B(H 13,C 3) 1.0906 -0.000212 0.0003 1.0909 - 16. B(H 14,C 3) 1.0892 -0.000184 0.0005 1.0897 - 17. B(H 15,C 4) 1.0896 -0.000137 0.0003 1.0899 - 18. B(H 16,C 4) 1.0896 -0.000199 0.0003 1.0899 - 19. B(H 17,C 5) 1.0914 -0.000227 0.0005 1.0918 - 20. B(H 18,C 5) 1.0894 -0.000136 0.0003 1.0897 - 21. B(H 19,C 6) 1.0915 -0.000169 0.0004 1.0919 - 22. B(H 20,C 7) 1.0906 -0.000202 0.0003 1.0909 - 23. B(H 21,C 7) 1.0892 -0.000193 0.0005 1.0897 - 24. A(C 1,C 0,H 9) 112.40 -0.000055 0.07 112.47 - 25. A(C 7,C 0,H 9) 112.16 0.000003 0.03 112.19 - 26. A(C 1,C 0,H 8) 110.01 0.000080 -0.07 109.94 - 27. A(H 8,C 0,H 9) 108.06 -0.000024 0.05 108.11 - 28. A(C 1,C 0,C 7) 103.56 -0.000002 -0.11 103.45 - 29. A(C 7,C 0,H 8) 110.63 0.000002 0.02 110.65 - 30. A(C 0,C 1,H 11) 112.71 -0.000049 0.16 112.87 - 31. A(C 2,C 1,H 11) 112.36 -0.000019 0.03 112.39 - 32. A(C 0,C 1,H 10) 109.78 0.000122 -0.13 109.65 - 33. A(C 2,C 1,H 10) 109.75 0.000151 -0.13 109.61 - 34. A(C 0,C 1,C 2) 104.04 -0.000123 -0.01 104.03 - 35. A(H 10,C 1,H 11) 108.13 -0.000071 0.07 108.21 - 36. A(C 1,C 2,H 12) 110.42 0.000052 -0.01 110.41 - 37. A(C 1,C 2,C 6) 105.23 0.000098 -0.06 105.17 - 38. A(C 3,C 2,C 6) 105.94 0.000039 -0.05 105.89 - 39. A(C 3,C 2,H 12) 109.84 0.000080 -0.00 109.84 - 40. A(C 1,C 2,C 3) 113.64 -0.000202 0.08 113.72 - 41. A(C 6,C 2,H 12) 111.63 -0.000073 0.03 111.66 - 42. A(H 13,C 3,H 14) 107.67 -0.000075 0.10 107.77 - 43. A(C 4,C 3,H 14) 111.66 -0.000065 0.13 111.79 - 44. A(C 2,C 3,H 14) 111.64 -0.000014 -0.04 111.60 - 45. A(C 2,C 3,H 13) 109.92 0.000125 -0.07 109.84 - 46. A(C 2,C 3,C 4) 106.21 -0.000107 0.00 106.21 - 47. A(C 4,C 3,H 13) 109.75 0.000146 -0.14 109.61 - 48. A(C 3,C 4,H 15) 112.16 0.000007 0.03 112.20 - 49. A(H 15,C 4,H 16) 108.06 -0.000027 0.06 108.12 - 50. A(C 5,C 4,H 16) 110.01 0.000081 -0.08 109.93 - 51. A(C 3,C 4,H 16) 110.63 -0.000000 0.01 110.64 - 52. A(C 5,C 4,H 15) 112.41 -0.000054 0.07 112.48 - 53. A(C 3,C 4,C 5) 103.55 -0.000003 -0.10 103.45 - 54. A(C 4,C 5,C 6) 104.03 -0.000124 -0.01 104.03 - 55. A(H 17,C 5,H 18) 108.14 -0.000070 0.07 108.21 - 56. A(C 6,C 5,H 18) 112.36 -0.000022 0.03 112.39 - 57. A(C 4,C 5,H 18) 112.73 -0.000041 0.15 112.88 - 58. A(C 6,C 5,H 17) 109.75 0.000155 -0.14 109.62 - 59. A(C 4,C 5,H 17) 109.77 0.000115 -0.12 109.65 - 60. A(C 5,C 6,C 7) 113.63 -0.000201 0.08 113.72 - 61. A(C 5,C 6,H 19) 110.43 0.000053 -0.02 110.41 - 62. A(C 2,C 6,H 19) 111.63 -0.000075 0.04 111.66 - 63. A(C 2,C 6,C 7) 105.94 0.000038 -0.05 105.90 - 64. A(C 2,C 6,C 5) 105.23 0.000098 -0.05 105.17 - 65. A(C 7,C 6,H 19) 109.85 0.000082 -0.01 109.84 - 66. A(H 20,C 7,H 21) 107.67 -0.000078 0.11 107.77 - 67. A(C 0,C 7,C 6) 106.22 -0.000109 -0.00 106.21 - 68. A(C 6,C 7,H 21) 111.63 -0.000012 -0.03 111.60 - 69. A(C 0,C 7,H 21) 111.64 -0.000072 0.15 111.79 - 70. A(C 6,C 7,H 20) 109.93 0.000129 -0.08 109.85 - 71. A(C 0,C 7,H 20) 109.76 0.000152 -0.15 109.62 - 72. D(H 10,C 1,C 0,C 7) -78.15 -0.000061 0.52 -77.64 - 73. D(H 11,C 1,C 0,C 7) 161.24 -0.000024 0.41 161.65 - 74. D(C 2,C 1,C 0,C 7) 39.24 0.000105 0.29 39.53 - 75. D(C 2,C 1,C 0,H 8) -79.02 0.000067 0.36 -78.66 - 76. D(C 2,C 1,C 0,H 9) 160.51 0.000079 0.30 160.81 - 77. D(H 10,C 1,C 0,H 9) 43.12 -0.000088 0.52 43.64 - 78. D(H 11,C 1,C 0,H 8) 42.97 -0.000063 0.48 43.45 - 79. D(H 10,C 1,C 0,H 8) 163.58 -0.000100 0.58 164.16 - 80. D(H 11,C 1,C 0,H 9) -77.49 -0.000051 0.41 -77.08 - 81. D(C 6,C 2,C 1,H 10) 84.33 0.000076 -0.33 84.00 - 82. D(C 3,C 2,C 1,H 11) -39.86 0.000083 -0.36 -40.22 - 83. D(C 3,C 2,C 1,C 0) 82.37 -0.000066 -0.16 82.21 - 84. D(C 6,C 2,C 1,C 0) -33.09 -0.000071 -0.11 -33.20 - 85. D(C 6,C 2,C 1,H 11) -155.32 0.000078 -0.31 -155.63 - 86. D(C 3,C 2,C 1,H 10) -160.21 0.000081 -0.38 -160.59 - 87. D(H 12,C 2,C 1,H 10) -36.27 0.000077 -0.33 -36.60 - 88. D(H 12,C 2,C 1,H 11) 84.08 0.000079 -0.31 83.77 - 89. D(H 12,C 2,C 1,C 0) -153.69 -0.000070 -0.11 -153.80 - 90. D(H 14,C 3,C 2,C 6) 132.00 -0.000072 0.44 132.44 - 91. D(H 14,C 3,C 2,C 1) 16.96 -0.000110 0.49 17.45 - 92. D(H 13,C 3,C 2,H 12) 12.12 -0.000113 0.50 12.62 - 93. D(H 13,C 3,C 2,C 6) -108.59 -0.000092 0.49 -108.10 - 94. D(H 13,C 3,C 2,C 1) 136.37 -0.000130 0.55 136.92 - 95. D(C 4,C 3,C 2,C 6) 10.07 0.000086 0.29 10.36 - 96. D(C 4,C 3,C 2,H 12) 130.78 0.000065 0.30 131.08 - 97. D(H 14,C 3,C 2,H 12) -107.30 -0.000092 0.45 -106.84 - 98. D(C 4,C 3,C 2,C 1) -104.97 0.000048 0.34 -104.62 - 99. D(C 5,C 4,C 3,C 2) -30.45 -0.000128 -0.34 -30.79 - 100. D(C 5,C 4,C 3,H 13) 88.32 0.000036 -0.50 87.82 - 101. D(C 5,C 4,C 3,H 14) -152.36 -0.000002 -0.38 -152.74 - 102. D(H 16,C 4,C 3,H 14) -34.53 0.000090 -0.52 -35.05 - 103. D(H 16,C 4,C 3,H 13) -153.85 0.000129 -0.65 -154.49 - 104. D(H 16,C 4,C 3,C 2) 87.38 -0.000035 -0.49 86.90 - 105. D(H 15,C 4,C 3,H 14) 86.20 0.000061 -0.42 85.79 - 106. D(H 15,C 4,C 3,H 13) -33.11 0.000099 -0.54 -33.65 - 107. D(H 15,C 4,C 3,C 2) -151.88 -0.000065 -0.38 -152.26 - 108. D(H 18,C 5,C 4,H 16) 43.02 -0.000064 0.46 43.49 - 109. D(H 18,C 5,C 4,H 15) -77.44 -0.000050 0.40 -77.05 - 110. D(H 18,C 5,C 4,C 3) 161.29 -0.000028 0.38 161.67 - 111. D(H 17,C 5,C 4,H 16) 163.63 -0.000101 0.57 164.21 - 112. D(H 17,C 5,C 4,H 15) 43.17 -0.000087 0.51 43.67 - 113. D(H 17,C 5,C 4,C 3) -78.10 -0.000064 0.49 -77.61 - 114. D(C 6,C 5,C 4,C 3) 39.28 0.000102 0.27 39.56 - 115. D(C 6,C 5,C 4,H 16) -78.98 0.000066 0.35 -78.62 - 116. D(C 6,C 5,C 4,H 15) 160.56 0.000080 0.29 160.84 - 117. D(H 19,C 6,C 5,H 17) -36.31 0.000073 -0.31 -36.62 - 118. D(H 19,C 6,C 5,C 4) -153.71 -0.000066 -0.10 -153.81 - 119. D(C 7,C 6,C 5,H 18) -39.90 0.000075 -0.34 -40.24 - 120. D(C 7,C 6,C 5,C 4) 82.34 -0.000067 -0.14 82.20 - 121. D(C 2,C 6,C 5,H 18) -155.36 0.000072 -0.29 -155.65 - 122. D(C 2,C 6,C 5,H 17) 84.29 0.000069 -0.31 83.98 - 123. D(C 2,C 6,C 5,C 4) -33.11 -0.000070 -0.10 -33.21 - 124. D(H 19,C 6,C 2,H 12) 14.39 0.000012 -0.14 14.25 - 125. D(H 19,C 6,C 2,C 3) 133.93 0.000092 -0.16 133.77 - 126. D(H 19,C 6,C 2,C 1) -105.41 -0.000072 -0.12 -105.52 - 127. D(C 7,C 6,C 2,H 12) 133.93 0.000093 -0.16 133.77 - 128. D(C 7,C 6,C 2,C 3) -106.53 0.000173 -0.17 -106.70 - 129. D(C 7,C 6,C 5,H 17) -160.25 0.000072 -0.36 -160.61 - 130. D(C 7,C 6,C 2,C 1) 14.14 0.000009 -0.13 14.00 - 131. D(C 5,C 6,C 2,H 12) -105.41 -0.000071 -0.11 -105.53 - 132. D(C 5,C 6,C 2,C 3) 14.13 0.000010 -0.13 14.00 - 133. D(H 19,C 6,C 5,H 18) 84.05 0.000076 -0.30 83.75 - 134. D(C 5,C 6,C 2,C 1) 134.79 -0.000155 -0.09 134.70 - 135. D(H 21,C 7,C 6,H 19) -107.36 -0.000101 0.49 -106.87 - 136. D(H 21,C 7,C 6,C 5) 16.90 -0.000116 0.52 17.43 - 137. D(H 20,C 7,C 6,H 19) 12.05 -0.000122 0.54 12.59 - 138. D(H 20,C 7,C 6,C 5) 136.32 -0.000136 0.58 136.89 - 139. D(H 20,C 7,C 6,C 2) -108.65 -0.000099 0.53 -108.12 - 140. D(C 0,C 7,C 6,C 5) -105.00 0.000050 0.36 -104.64 - 141. D(C 0,C 7,C 6,C 2) 10.04 0.000088 0.31 10.34 - 142. D(H 21,C 7,C 0,H 9) 86.27 0.000063 -0.44 85.83 - 143. D(H 21,C 7,C 0,H 8) -34.46 0.000091 -0.54 -35.00 - 144. D(H 21,C 7,C 0,C 1) -152.29 -0.000002 -0.41 -152.71 - 145. D(C 0,C 7,C 6,H 19) 130.74 0.000064 0.32 131.06 - 146. D(H 20,C 7,C 0,H 9) -33.04 0.000107 -0.57 -33.61 - 147. D(H 20,C 7,C 0,H 8) -153.77 0.000134 -0.67 -154.44 - 148. D(H 20,C 7,C 0,C 1) 88.40 0.000041 -0.54 87.86 - 149. D(H 21,C 7,C 6,C 2) 131.94 -0.000078 0.47 132.41 - 150. D(C 6,C 7,C 0,H 9) -151.83 -0.000064 -0.39 -152.22 - 151. D(C 6,C 7,C 0,H 8) 87.44 -0.000037 -0.50 86.94 - 152. D(C 6,C 7,C 0,C 1) -30.40 -0.000130 -0.37 -30.76 - ---------------------------------------------------------------------------- - - ************************************************************* - * GEOMETRY OPTIMIZATION CYCLE 5 * - ************************************************************* ---------------------------------- -CARTESIAN COORDINATES (ANGSTROEM) ---------------------------------- - C -1.679506 0.109965 0.845350 - C -1.487907 -1.014891 -0.165490 - C -0.088461 -0.769531 -0.732743 - C 1.045298 -1.324031 0.152235 - C 1.674171 -0.115440 0.847637 - C 1.484310 1.012056 -0.160594 - C 0.085683 0.768292 -0.730515 - C -1.049284 1.320426 0.154403 - H -1.149225 -0.125125 1.768088 - H -2.728516 0.275701 1.090181 - H -2.228031 -0.922067 -0.962812 - H -1.588094 -2.005009 0.278512 - H -0.008091 -1.182838 -1.740143 - H 1.792681 -1.818304 -0.469956 - H 0.673286 -2.055248 0.869460 - H 2.722660 -0.281771 1.094218 - H 1.141890 0.117227 1.769860 - H 2.225618 0.921062 -0.957034 - H 1.583975 2.001035 0.286042 - H 0.006702 1.184357 -1.736891 - H -1.795546 1.816846 -0.467384 - H -0.678084 2.049339 0.874415 - ----------------------------- -CARTESIAN COORDINATES (A.U.) ----------------------------- - NO LB ZA FRAG MASS X Y Z - 0 C 6.0000 0 12.011 -3.173807 0.207803 1.597480 - 1 C 6.0000 0 12.011 -2.811737 -1.917866 -0.312730 - 2 C 6.0000 0 12.011 -0.167166 -1.454202 -1.384683 - 3 C 6.0000 0 12.011 1.975326 -2.502056 0.287682 - 4 C 6.0000 0 12.011 3.163725 -0.218150 1.601802 - 5 C 6.0000 0 12.011 2.804939 1.912509 -0.303478 - 6 C 6.0000 0 12.011 0.161917 1.451861 -1.380472 - 7 C 6.0000 0 12.011 -1.982859 2.495244 0.291779 - 8 H 1.0000 0 1.008 -2.171721 -0.236452 3.341202 - 9 H 1.0000 0 1.008 -5.156147 0.520999 2.060143 - 10 H 1.0000 0 1.008 -4.210369 -1.742454 -1.819450 - 11 H 1.0000 0 1.008 -3.001063 -3.788918 0.526310 - 12 H 1.0000 0 1.008 -0.015289 -2.235239 -3.288394 - 13 H 1.0000 0 1.008 3.387677 -3.436097 -0.888088 - 14 H 1.0000 0 1.008 1.272326 -3.883857 1.643041 - 15 H 1.0000 0 1.008 5.145082 -0.532469 2.067772 - 16 H 1.0000 0 1.008 2.157860 0.221526 3.344551 - 17 H 1.0000 0 1.008 4.205809 1.740555 -1.808531 - 18 H 1.0000 0 1.008 2.993278 3.781407 0.540541 - 19 H 1.0000 0 1.008 0.012665 2.238111 -3.282248 - 20 H 1.0000 0 1.008 -3.393091 3.433342 -0.883228 - 21 H 1.0000 0 1.008 -1.281392 3.872690 1.652405 - - ----------------------------------------------------------- - | ===================== | - | x T B | - | ===================== | - | S. Grimme | - | Mulliken Center for Theoretical Chemistry | - | University of Bonn | - | Aditya W. Sakti | - | Departemen Kimia | - | Universitas Pertamina | - ----------------------------------------------------------- - - * xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 - - xtb is free software: you can redistribute it and/or modify it under - the terms of the GNU Lesser General Public License as published by - the Free Software Foundation, either version 3 of the License, or - (at your option) any later version. - - xtb is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the - GNU Lesser General Public License for more details. - - Cite this work as: - * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, - J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, - e01493. DOI: 10.1002/wcms.1493 - - for GFN2-xTB: - * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, - 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 - for GFN1-xTB: - * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, - 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 - for GFN0-xTB: - * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. - DOI: 10.26434/chemrxiv.8326202.v1 - for GFN-FF: - * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. - DOI: 10.1002/anie.202004239 - - for ALPB and GBSA implicit solvation: - * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., - 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 - - for DFT-D4: - * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, - 147, 034112. DOI: 10.1063/1.4993215 - * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, - C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. - DOI: 10.1063/1.5090222 - * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. - 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A - - for sTDA-xTB: - * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. - DOI: 10.1063/1.4959605 - - in the mass-spec context: - * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. - DOI: 10.1039/c7sc00601b - * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. - DOI: 10.1021/acsomega.9b02011 - - for metadynamics refer to: - * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 - DOI: 10.1021/acs.jctc.9b00143 - - for SPH calculations refer to: - * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 - DOI: 10.1021/acs.jctc.0c01306 - - with help from (in alphabetical order) - P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher - M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman - C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer - J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher - M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber - - * started run on 2022/07/20 at 10:52:00.860 - - ------------------------------------------------- - | Calculation Setup | - ------------------------------------------------- - - program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 - hostname : compute - calculation namespace : cmmd - coordinate file : cmmd_XTB.xyz - number of atoms : 22 - number of electrons : 46 - charge : 0 - spin : 0.0 - first test random number : 0.73685302219153 - - ID Z sym. atoms - 1 6 C 1-8 - 2 1 H 9-22 - - ------------------------------------------------- - | G F N 2 - x T B | - ------------------------------------------------- - - Reference 10.1021/acs.jctc.8b01176 - * Hamiltonian: - H0-scaling (s, p, d) 1.850000 2.230000 2.230000 - zeta-weighting 0.500000 - * Dispersion: - s8 2.700000 - a1 0.520000 - a2 5.000000 - s9 5.000000 - * Repulsion: - kExp 1.500000 1.000000 - rExp 1.000000 - * Coulomb: - alpha 2.000000 - third order shell-resolved - anisotropic true - a3 3.000000 - a5 4.000000 - cn-shift 1.200000 - cn-exp 4.000000 - max-rad 5.000000 - -q/qsh data taken from xtbrestart -CAMM data taken from xtbrestart - - ................................................... - : SETUP : - :.................................................: - : # basis functions 46 : - : # atomic orbitals 46 : - : # shells 30 : - : # electrons 46 : - : max. iterations 250 : - : Hamiltonian GFN2-xTB : - : restarted? true : - : GBSA solvation false : - : PC potential false : - : electronic temp. 300.0000000 K : - : accuracy 1.0000000 : - : -> integral cutoff 0.2500000E+02 : - : -> integral neglect 0.1000000E-07 : - : -> SCF convergence 0.1000000E-05 Eh : - : -> wf. convergence 0.1000000E-03 e : - : Broyden damping 0.4000000 : - ................................................... - - iter E dE RMSdq gap omega full diag - 1 -24.6537738 -0.246538E+02 0.203E-02 12.19 0.0 T - 2 -24.6537739 -0.100095E-06 0.121E-02 12.19 1.8 T - 3 -24.6537739 -0.228630E-08 0.980E-04 12.19 21.8 T - 4 -24.6537739 -0.110728E-07 0.342E-04 12.19 62.4 T - - *** convergence criteria satisfied after 4 iterations *** - - # Occupation Energy/Eh Energy/eV - ------------------------------------------------------------- - 1 2.0000 -0.6385953 -17.3771 - ... ... ... ... - 17 2.0000 -0.4408468 -11.9961 - 18 2.0000 -0.4297303 -11.6936 - 19 2.0000 -0.4269914 -11.6190 - 20 2.0000 -0.4224098 -11.4944 - 21 2.0000 -0.4195990 -11.4179 - 22 2.0000 -0.4153101 -11.3012 - 23 2.0000 -0.4080606 -11.1039 (HOMO) - 24 0.0398303 1.0838 (LUMO) - 25 0.0510820 1.3900 - 26 0.0617675 1.6808 - 27 0.1034595 2.8153 - 28 0.1144367 3.1140 - ... ... ... - 46 0.3576249 9.7315 - ------------------------------------------------------------- - HL-Gap 0.4478909 Eh 12.1877 eV - Fermi-level -0.1841151 Eh -5.0100 eV - - SCC (total) 0 d, 0 h, 0 min, 0.011 sec - SCC setup ... 0 min, 0.000 sec ( 1.517%) - Dispersion ... 0 min, 0.000 sec ( 1.413%) - classical contributions ... 0 min, 0.000 sec ( 0.381%) - integral evaluation ... 0 min, 0.002 sec ( 19.503%) - iterations ... 0 min, 0.004 sec ( 33.618%) - molecular gradient ... 0 min, 0.005 sec ( 42.604%) - printout ... 0 min, 0.000 sec ( 0.910%) - - ::::::::::::::::::::::::::::::::::::::::::::::::::::: - :: SUMMARY :: - ::::::::::::::::::::::::::::::::::::::::::::::::::::: - :: total energy -24.300678425297 Eh :: - :: gradient norm 0.001259964142 Eh/a0 :: - :: HOMO-LUMO gap 12.187732195288 eV :: - ::.................................................:: - :: SCC energy -24.653773915075 Eh :: - :: -> isotropic ES 0.003019446916 Eh :: - :: -> anisotropic ES 0.005946765300 Eh :: - :: -> anisotropic XC 0.013554138360 Eh :: - :: -> dispersion -0.016744060088 Eh :: - :: repulsion energy 0.353010489354 Eh :: - :: add. restraining 0.000000000000 Eh :: - :: total charge -0.000000000000 e :: - ::::::::::::::::::::::::::::::::::::::::::::::::::::: - - -Property printout bound to 'properties.out' - - ------------------------------------------------- - | TOTAL ENERGY -24.300678425297 Eh | - | GRADIENT NORM 0.001259964142 Eh/α | - | HOMO-LUMO GAP 12.187732195288 eV | - ------------------------------------------------- - ------------------------------------------------------------------------- - * finished run on 2022/07/20 at 10:52:00.882 ------------------------------------------------------------------------- - total: - * wall-time: 0 d, 0 h, 0 min, 0.021 sec - * cpu-time: 0 d, 0 h, 0 min, 0.021 sec - * ratio c/w: 0.976 speedup - SCF: - * wall-time: 0 d, 0 h, 0 min, 0.011 sec - * cpu-time: 0 d, 0 h, 0 min, 0.011 sec - * ratio c/w: 0.955 speedup - - -------------------------- -------------------- -FINAL SINGLE POINT ENERGY -24.300678425300 -------------------------- -------------------- - ------------------------------------------------------------------------------- - ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------- - -Reading the OPT-File .... done -Getting information on internals .... done -Copying old internal coords+grads .... done -Making the new internal coordinates .... (new redundants).... done -Validating the new internal coordinates .... (new redundants).... done -Calculating the B-matrix .... done -Calculating the G,G- and P matrices .... done -Transforming gradient to internals .... done -Projecting the internal gradient .... done -Number of atoms .... 22 -Number of internal coordinates .... 152 -Current Energy .... -24.300678425 Eh -Current gradient norm .... 0.001259964 Eh/bohr -Maximum allowed component of the step .... 0.300 -Current trust radius .... 0.300 -Updating the Hessian (BFGS) .... done -Forming the augmented Hessian .... done -Diagonalizing the augmented Hessian .... done -Last element of RFO vector .... 0.999575039 -Lowest eigenvalues of augmented Hessian: - -0.000007787 0.004124089 0.012501204 0.013559318 0.030388758 -Length of the computed step .... 0.029162733 -The final length of the internal step .... 0.029162733 -Converting the step to cartesian space: - Initial RMS(Int)= 0.0023654100 -Transforming coordinates: - Iter 0: RMS(Cart)= 0.0036185008 RMS(Int)= 0.0023652237 - Iter 1: RMS(Cart)= 0.0000073617 RMS(Int)= 0.0000044627 - Iter 2: RMS(Cart)= 0.0000000324 RMS(Int)= 0.0000000251 -done -Storing new coordinates .... done - - .--------------------. - ----------------------|Geometry convergence|------------------------- - Item value Tolerance Converged - --------------------------------------------------------------------- - Energy change -0.0000198910 0.0000050000 NO - RMS gradient 0.0000537914 0.0001000000 YES - MAX gradient 0.0001376788 0.0003000000 YES - RMS step 0.0023654100 0.0020000000 NO - MAX step 0.0057342618 0.0040000000 NO - ........................................................ - Max(Bonds) 0.0003 Max(Angles) 0.08 - Max(Dihed) 0.33 Max(Improp) 0.00 - --------------------------------------------------------------------- - -The optimization has not yet converged - more geometry cycles are needed - - - --------------------------------------------------------------------------- - Redundant Internal Coordinates - (Angstroem and degrees) - - Definition Value dE/dq Step New-Value - ---------------------------------------------------------------------------- - 1. B(C 1,C 0) 1.5244 0.000014 -0.0002 1.5242 - 2. B(C 2,C 1) 1.5298 0.000024 -0.0000 1.5298 - 3. B(C 3,C 2) 1.5414 0.000009 -0.0001 1.5413 - 4. B(C 4,C 3) 1.5296 -0.000007 -0.0003 1.5293 - 5. B(C 5,C 4) 1.5244 0.000018 -0.0002 1.5242 - 6. B(C 6,C 5) 1.5298 0.000018 -0.0000 1.5298 - 7. B(C 6,C 2) 1.5477 -0.000026 0.0001 1.5477 - 8. B(C 7,C 6) 1.5415 0.000007 -0.0001 1.5413 - 9. B(C 7,C 0) 1.5296 -0.000005 -0.0003 1.5294 - 10. B(H 8,C 0) 1.0899 -0.000032 0.0002 1.0901 - 11. B(H 9,C 0) 1.0899 0.000061 -0.0000 1.0899 - 12. B(H 10,C 1) 1.0918 -0.000021 0.0002 1.0920 - 13. B(H 11,C 1) 1.0897 0.000099 -0.0001 1.0897 - 14. B(H 12,C 2) 1.0919 0.000042 0.0000 1.0919 - 15. B(H 13,C 3) 1.0909 -0.000052 0.0002 1.0911 - 16. B(H 14,C 3) 1.0897 0.000130 -0.0001 1.0897 - 17. B(H 15,C 4) 1.0899 0.000058 -0.0000 1.0899 - 18. B(H 16,C 4) 1.0899 -0.000024 0.0001 1.0901 - 19. B(H 17,C 5) 1.0918 -0.000019 0.0002 1.0920 - 20. B(H 18,C 5) 1.0897 0.000098 -0.0001 1.0897 - 21. B(H 19,C 6) 1.0919 0.000043 0.0000 1.0919 - 22. B(H 20,C 7) 1.0909 -0.000061 0.0002 1.0911 - 23. B(H 21,C 7) 1.0897 0.000138 -0.0001 1.0897 - 24. A(C 1,C 0,H 9) 112.47 -0.000011 0.02 112.49 - 25. A(C 7,C 0,H 9) 112.19 -0.000013 0.01 112.20 - 26. A(C 1,C 0,H 8) 109.94 -0.000025 -0.01 109.93 - 27. A(H 8,C 0,H 9) 108.11 0.000041 -0.01 108.11 - 28. A(C 1,C 0,C 7) 103.45 0.000010 -0.03 103.42 - 29. A(C 7,C 0,H 8) 110.65 -0.000005 0.01 110.66 - 30. A(C 0,C 1,H 11) 112.87 0.000019 0.06 112.93 - 31. A(C 2,C 1,H 11) 112.39 -0.000073 0.05 112.44 - 32. A(C 0,C 1,H 10) 109.65 0.000023 -0.06 109.59 - 33. A(C 2,C 1,H 10) 109.61 0.000083 -0.08 109.54 - 34. A(C 0,C 1,C 2) 104.03 -0.000061 0.02 104.05 - 35. A(H 10,C 1,H 11) 108.21 0.000012 0.00 108.21 - 36. A(C 1,C 2,H 12) 110.41 0.000045 -0.03 110.38 - 37. A(C 1,C 2,C 6) 105.17 0.000026 -0.01 105.16 - 38. A(C 3,C 2,C 6) 105.89 -0.000012 -0.01 105.89 - 39. A(C 3,C 2,H 12) 109.84 0.000060 -0.03 109.81 - 40. A(C 1,C 2,C 3) 113.72 -0.000069 0.04 113.76 - 41. A(C 6,C 2,H 12) 111.67 -0.000059 0.04 111.70 - 42. A(H 13,C 3,H 14) 107.77 0.000032 0.00 107.78 - 43. A(C 4,C 3,H 14) 111.80 -0.000002 0.08 111.87 - 44. A(C 2,C 3,H 14) 111.60 -0.000129 0.06 111.67 - 45. A(C 2,C 3,H 13) 109.84 0.000106 -0.08 109.77 - 46. A(C 2,C 3,C 4) 106.21 -0.000020 0.00 106.21 - 47. A(C 4,C 3,H 13) 109.61 0.000017 -0.07 109.54 - 48. A(C 3,C 4,H 15) 112.20 -0.000012 0.01 112.21 - 49. A(H 15,C 4,H 16) 108.12 0.000042 -0.01 108.11 - 50. A(C 5,C 4,H 16) 109.93 -0.000033 -0.01 109.93 - 51. A(C 3,C 4,H 16) 110.64 -0.000007 0.01 110.65 - 52. A(C 5,C 4,H 15) 112.48 -0.000003 0.02 112.50 - 53. A(C 3,C 4,C 5) 103.44 0.000009 -0.03 103.42 - 54. A(C 4,C 5,C 6) 104.03 -0.000058 0.02 104.05 - 55. A(H 17,C 5,H 18) 108.21 0.000014 0.00 108.21 - 56. A(C 6,C 5,H 18) 112.39 -0.000076 0.05 112.44 - 57. A(C 4,C 5,H 18) 112.88 0.000021 0.06 112.93 - 58. A(C 6,C 5,H 17) 109.61 0.000084 -0.08 109.54 - 59. A(C 4,C 5,H 17) 109.65 0.000018 -0.06 109.59 - 60. A(C 5,C 6,C 7) 113.72 -0.000068 0.04 113.76 - 61. A(C 5,C 6,H 19) 110.41 0.000045 -0.03 110.38 - 62. A(C 2,C 6,H 19) 111.66 -0.000059 0.04 111.71 - 63. A(C 2,C 6,C 7) 105.90 -0.000012 -0.01 105.89 - 64. A(C 2,C 6,C 5) 105.17 0.000026 -0.01 105.16 - 65. A(C 7,C 6,H 19) 109.84 0.000059 -0.03 109.81 - 66. A(H 20,C 7,H 21) 107.77 0.000032 0.00 107.78 - 67. A(C 0,C 7,C 6) 106.21 -0.000021 0.00 106.21 - 68. A(C 6,C 7,H 21) 111.60 -0.000128 0.07 111.66 - 69. A(C 0,C 7,H 21) 111.79 -0.000005 0.08 111.87 - 70. A(C 6,C 7,H 20) 109.85 0.000104 -0.08 109.77 - 71. A(C 0,C 7,H 20) 109.62 0.000022 -0.08 109.54 - 72. D(H 10,C 1,C 0,C 7) -77.64 -0.000010 0.16 -77.48 - 73. D(H 11,C 1,C 0,C 7) 161.65 -0.000053 0.15 161.80 - 74. D(C 2,C 1,C 0,C 7) 39.53 0.000065 0.05 39.58 - 75. D(C 2,C 1,C 0,H 8) -78.66 0.000077 0.06 -78.60 - 76. D(C 2,C 1,C 0,H 9) 160.81 0.000049 0.06 160.87 - 77. D(H 10,C 1,C 0,H 9) 43.64 -0.000025 0.17 43.80 - 78. D(H 11,C 1,C 0,H 8) 43.45 -0.000041 0.17 43.62 - 79. D(H 10,C 1,C 0,H 8) 164.16 0.000002 0.17 164.33 - 80. D(H 11,C 1,C 0,H 9) -77.08 -0.000069 0.16 -76.91 - 81. D(C 6,C 2,C 1,H 10) 84.00 -0.000006 -0.05 83.96 - 82. D(C 3,C 2,C 1,H 11) -40.22 -0.000014 -0.05 -40.28 - 83. D(C 3,C 2,C 1,C 0) 82.21 -0.000072 0.06 82.27 - 84. D(C 6,C 2,C 1,C 0) -33.20 -0.000039 0.05 -33.15 - 85. D(C 6,C 2,C 1,H 11) -155.63 0.000019 -0.06 -155.69 - 86. D(C 3,C 2,C 1,H 10) -160.59 -0.000039 -0.04 -160.63 - 87. D(H 12,C 2,C 1,H 10) -36.60 0.000025 -0.07 -36.67 - 88. D(H 12,C 2,C 1,H 11) 83.77 0.000049 -0.09 83.68 - 89. D(H 12,C 2,C 1,C 0) -153.80 -0.000008 0.02 -153.77 - 90. D(H 14,C 3,C 2,C 6) 132.44 -0.000051 0.29 132.72 - 91. D(H 14,C 3,C 2,C 1) 17.45 -0.000040 0.28 17.73 - 92. D(H 13,C 3,C 2,H 12) 12.62 -0.000067 0.31 12.93 - 93. D(H 13,C 3,C 2,C 6) -108.10 -0.000023 0.28 -107.82 - 94. D(H 13,C 3,C 2,C 1) 136.92 -0.000012 0.27 137.19 - 95. D(C 4,C 3,C 2,C 6) 10.36 0.000041 0.15 10.51 - 96. D(C 4,C 3,C 2,H 12) 131.08 -0.000003 0.18 131.26 - 97. D(H 14,C 3,C 2,H 12) -106.85 -0.000095 0.31 -106.53 - 98. D(C 4,C 3,C 2,C 1) -104.62 0.000052 0.15 -104.48 - 99. D(C 5,C 4,C 3,C 2) -30.79 -0.000076 -0.12 -30.90 - 100. D(C 5,C 4,C 3,H 13) 87.82 0.000047 -0.25 87.58 - 101. D(C 5,C 4,C 3,H 14) -152.74 0.000097 -0.24 -152.98 - 102. D(H 16,C 4,C 3,H 14) -35.05 0.000061 -0.26 -35.31 - 103. D(H 16,C 4,C 3,H 13) -154.49 0.000011 -0.27 -154.76 - 104. D(H 16,C 4,C 3,C 2) 86.90 -0.000112 -0.14 86.76 - 105. D(H 15,C 4,C 3,H 14) 85.79 0.000102 -0.26 85.53 - 106. D(H 15,C 4,C 3,H 13) -33.65 0.000052 -0.26 -33.91 - 107. D(H 15,C 4,C 3,C 2) -152.26 -0.000071 -0.13 -152.39 - 108. D(H 18,C 5,C 4,H 16) 43.49 -0.000038 0.15 43.64 - 109. D(H 18,C 5,C 4,H 15) -77.04 -0.000067 0.15 -76.89 - 110. D(H 18,C 5,C 4,C 3) 161.67 -0.000057 0.15 161.82 - 111. D(H 17,C 5,C 4,H 16) 164.21 0.000006 0.15 164.36 - 112. D(H 17,C 5,C 4,H 15) 43.67 -0.000023 0.15 43.83 - 113. D(H 17,C 5,C 4,C 3) -77.61 -0.000013 0.15 -77.47 - 114. D(C 6,C 5,C 4,C 3) 39.56 0.000062 0.04 39.60 - 115. D(C 6,C 5,C 4,H 16) -78.62 0.000081 0.05 -78.58 - 116. D(C 6,C 5,C 4,H 15) 160.84 0.000052 0.05 160.89 - 117. D(H 19,C 6,C 5,H 17) -36.62 0.000022 -0.06 -36.68 - 118. D(H 19,C 6,C 5,C 4) -153.81 -0.000007 0.03 -153.78 - 119. D(C 7,C 6,C 5,H 18) -40.24 -0.000015 -0.05 -40.28 - 120. D(C 7,C 6,C 5,C 4) 82.20 -0.000070 0.06 82.26 - 121. D(C 2,C 6,C 5,H 18) -155.65 0.000018 -0.06 -155.70 - 122. D(C 2,C 6,C 5,H 17) 83.98 -0.000009 -0.04 83.94 - 123. D(C 2,C 6,C 5,C 4) -33.21 -0.000037 0.05 -33.16 - 124. D(H 19,C 6,C 2,H 12) 14.25 0.000011 -0.13 14.11 - 125. D(H 19,C 6,C 2,C 3) 133.77 0.000045 -0.15 133.62 - 126. D(H 19,C 6,C 2,C 1) -105.52 -0.000027 -0.11 -105.64 - 127. D(C 7,C 6,C 2,H 12) 133.77 0.000043 -0.15 133.62 - 128. D(C 7,C 6,C 2,C 3) -106.70 0.000077 -0.17 -106.87 - 129. D(C 7,C 6,C 5,H 17) -160.61 -0.000041 -0.03 -160.64 - 130. D(C 7,C 6,C 2,C 1) 14.00 0.000005 -0.13 13.87 - 131. D(C 5,C 6,C 2,H 12) -105.53 -0.000027 -0.11 -105.64 - 132. D(C 5,C 6,C 2,C 3) 14.00 0.000006 -0.13 13.87 - 133. D(H 19,C 6,C 5,H 18) 83.75 0.000048 -0.08 83.67 - 134. D(C 5,C 6,C 2,C 1) 134.70 -0.000065 -0.09 134.61 - 135. D(H 21,C 7,C 6,H 19) -106.87 -0.000097 0.33 -106.54 - 136. D(H 21,C 7,C 6,C 5) 17.43 -0.000042 0.29 17.72 - 137. D(H 20,C 7,C 6,H 19) 12.60 -0.000070 0.32 12.92 - 138. D(H 20,C 7,C 6,C 5) 136.89 -0.000014 0.29 137.18 - 139. D(H 20,C 7,C 6,C 2) -108.12 -0.000025 0.29 -107.83 - 140. D(C 0,C 7,C 6,C 5) -104.64 0.000054 0.15 -104.49 - 141. D(C 0,C 7,C 6,C 2) 10.34 0.000043 0.16 10.50 - 142. D(H 21,C 7,C 0,H 9) 85.83 0.000107 -0.27 85.56 - 143. D(H 21,C 7,C 0,H 8) -35.00 0.000067 -0.28 -35.28 - 144. D(H 21,C 7,C 0,C 1) -152.71 0.000093 -0.26 -152.96 - 145. D(C 0,C 7,C 6,H 19) 131.06 -0.000001 0.19 131.25 - 146. D(H 20,C 7,C 0,H 9) -33.61 0.000055 -0.28 -33.88 - 147. D(H 20,C 7,C 0,H 8) -154.44 0.000016 -0.28 -154.72 - 148. D(H 20,C 7,C 0,C 1) 87.86 0.000042 -0.26 87.59 - 149. D(H 21,C 7,C 6,C 2) 132.41 -0.000052 0.30 132.71 - 150. D(C 6,C 7,C 0,H 9) -152.22 -0.000067 -0.14 -152.37 - 151. D(C 6,C 7,C 0,H 8) 86.94 -0.000106 -0.15 86.79 - 152. D(C 6,C 7,C 0,C 1) -30.76 -0.000081 -0.13 -30.89 - ---------------------------------------------------------------------------- - - ************************************************************* - * GEOMETRY OPTIMIZATION CYCLE 6 * - ************************************************************* ---------------------------------- -CARTESIAN COORDINATES (ANGSTROEM) ---------------------------------- - C -1.679004 0.111083 0.846262 - C -1.487774 -1.014271 -0.163796 - C -0.088697 -0.769539 -0.732111 - C 1.046183 -1.324330 0.151061 - C 1.673727 -0.116588 0.848520 - C 1.484164 1.011456 -0.158851 - C 0.085921 0.768309 -0.729871 - C -1.050218 1.320713 0.153178 - H -1.147302 -0.123035 1.768607 - H -2.727718 0.276560 1.092502 - H -2.227597 -0.919980 -0.961478 - H -1.589297 -2.004506 0.279483 - H -0.009687 -1.183453 -1.739420 - H 1.794361 -1.814113 -0.474068 - H 0.677052 -2.059360 0.865783 - H 2.721959 -0.282692 1.096332 - H 1.140182 0.115087 1.770437 - H 2.225163 0.919161 -0.955679 - H 1.585116 2.000505 0.287191 - H 0.008358 1.185007 -1.736149 - H -1.797349 1.812418 -0.471664 - H -0.682013 2.053620 0.870572 - ----------------------------- -CARTESIAN COORDINATES (A.U.) ----------------------------- - NO LB ZA FRAG MASS X Y Z - 0 C 6.0000 0 12.011 -3.172858 0.209917 1.599203 - 1 C 6.0000 0 12.011 -2.811486 -1.916695 -0.309529 - 2 C 6.0000 0 12.011 -0.167614 -1.454219 -1.383488 - 3 C 6.0000 0 12.011 1.977000 -2.502620 0.285464 - 4 C 6.0000 0 12.011 3.162885 -0.220319 1.603471 - 5 C 6.0000 0 12.011 2.804663 1.911374 -0.300185 - 6 C 6.0000 0 12.011 0.162368 1.451893 -1.379257 - 7 C 6.0000 0 12.011 -1.984624 2.495787 0.289465 - 8 H 1.0000 0 1.008 -2.168086 -0.232503 3.342183 - 9 H 1.0000 0 1.008 -5.154640 0.522622 2.064529 - 10 H 1.0000 0 1.008 -4.209548 -1.738510 -1.816930 - 11 H 1.0000 0 1.008 -3.003337 -3.787968 0.528146 - 12 H 1.0000 0 1.008 -0.018305 -2.236403 -3.287028 - 13 H 1.0000 0 1.008 3.390851 -3.428178 -0.895858 - 14 H 1.0000 0 1.008 1.279443 -3.891627 1.636094 - 15 H 1.0000 0 1.008 5.143757 -0.534210 2.071767 - 16 H 1.0000 0 1.008 2.154631 0.217483 3.345640 - 17 H 1.0000 0 1.008 4.204948 1.736963 -1.805972 - 18 H 1.0000 0 1.008 2.995436 3.780407 0.542712 - 19 H 1.0000 0 1.008 0.015794 2.239338 -3.280846 - 20 H 1.0000 0 1.008 -3.396497 3.424973 -0.891316 - 21 H 1.0000 0 1.008 -1.288819 3.880779 1.645143 - - ----------------------------------------------------------- - | ===================== | - | x T B | - | ===================== | - | S. Grimme | - | Mulliken Center for Theoretical Chemistry | - | University of Bonn | - | Aditya W. Sakti | - | Departemen Kimia | - | Universitas Pertamina | - ----------------------------------------------------------- - - * xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 - - xtb is free software: you can redistribute it and/or modify it under - the terms of the GNU Lesser General Public License as published by - the Free Software Foundation, either version 3 of the License, or - (at your option) any later version. - - xtb is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the - GNU Lesser General Public License for more details. - - Cite this work as: - * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, - J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, - e01493. DOI: 10.1002/wcms.1493 - - for GFN2-xTB: - * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, - 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 - for GFN1-xTB: - * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, - 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 - for GFN0-xTB: - * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. - DOI: 10.26434/chemrxiv.8326202.v1 - for GFN-FF: - * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. - DOI: 10.1002/anie.202004239 - - for ALPB and GBSA implicit solvation: - * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., - 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 - - for DFT-D4: - * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, - 147, 034112. DOI: 10.1063/1.4993215 - * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, - C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. - DOI: 10.1063/1.5090222 - * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. - 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A - - for sTDA-xTB: - * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. - DOI: 10.1063/1.4959605 - - in the mass-spec context: - * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. - DOI: 10.1039/c7sc00601b - * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. - DOI: 10.1021/acsomega.9b02011 - - for metadynamics refer to: - * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 - DOI: 10.1021/acs.jctc.9b00143 - - for SPH calculations refer to: - * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 - DOI: 10.1021/acs.jctc.0c01306 - - with help from (in alphabetical order) - P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher - M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman - C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer - J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher - M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber - - * started run on 2022/07/20 at 10:52:00.985 - - ------------------------------------------------- - | Calculation Setup | - ------------------------------------------------- - - program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 - hostname : compute - calculation namespace : cmmd - coordinate file : cmmd_XTB.xyz - number of atoms : 22 - number of electrons : 46 - charge : 0 - spin : 0.0 - first test random number : 0.26350486093241 - - ID Z sym. atoms - 1 6 C 1-8 - 2 1 H 9-22 - - ------------------------------------------------- - | G F N 2 - x T B | - ------------------------------------------------- - - Reference 10.1021/acs.jctc.8b01176 - * Hamiltonian: - H0-scaling (s, p, d) 1.850000 2.230000 2.230000 - zeta-weighting 0.500000 - * Dispersion: - s8 2.700000 - a1 0.520000 - a2 5.000000 - s9 5.000000 - * Repulsion: - kExp 1.500000 1.000000 - rExp 1.000000 - * Coulomb: - alpha 2.000000 - third order shell-resolved - anisotropic true - a3 3.000000 - a5 4.000000 - cn-shift 1.200000 - cn-exp 4.000000 - max-rad 5.000000 - -q/qsh data taken from xtbrestart -CAMM data taken from xtbrestart - - ................................................... - : SETUP : - :.................................................: - : # basis functions 46 : - : # atomic orbitals 46 : - : # shells 30 : - : # electrons 46 : - : max. iterations 250 : - : Hamiltonian GFN2-xTB : - : restarted? true : - : GBSA solvation false : - : PC potential false : - : electronic temp. 300.0000000 K : - : accuracy 1.0000000 : - : -> integral cutoff 0.2500000E+02 : - : -> integral neglect 0.1000000E-07 : - : -> SCF convergence 0.1000000E-05 Eh : - : -> wf. convergence 0.1000000E-03 e : - : Broyden damping 0.4000000 : - ................................................... - - iter E dE RMSdq gap omega full diag - 1 -24.6537707 -0.246538E+02 0.851E-03 12.19 0.0 T - 2 -24.6537707 -0.929028E-08 0.505E-03 12.19 4.2 T - 3 -24.6537707 -0.148486E-08 0.260E-04 12.19 82.0 T - 4 -24.6537707 -0.326132E-09 0.113E-04 12.19 188.6 T - - *** convergence criteria satisfied after 4 iterations *** - - # Occupation Energy/Eh Energy/eV - ------------------------------------------------------------- - 1 2.0000 -0.6386266 -17.3779 - ... ... ... ... - 17 2.0000 -0.4408941 -11.9973 - 18 2.0000 -0.4297770 -11.6948 - 19 2.0000 -0.4270191 -11.6198 - 20 2.0000 -0.4223597 -11.4930 - 21 2.0000 -0.4195709 -11.4171 - 22 2.0000 -0.4153229 -11.3015 - 23 2.0000 -0.4080127 -11.1026 (HOMO) - 24 0.0400009 1.0885 (LUMO) - 25 0.0511714 1.3924 - 26 0.0618785 1.6838 - 27 0.1033341 2.8119 - 28 0.1145116 3.1160 - ... ... ... - 46 0.3573707 9.7246 - ------------------------------------------------------------- - HL-Gap 0.4480136 Eh 12.1911 eV - Fermi-level -0.1840059 Eh -5.0071 eV - - SCC (total) 0 d, 0 h, 0 min, 0.021 sec - SCC setup ... 0 min, 0.000 sec ( 0.920%) - Dispersion ... 0 min, 0.000 sec ( 0.914%) - classical contributions ... 0 min, 0.000 sec ( 0.343%) - integral evaluation ... 0 min, 0.004 sec ( 17.018%) - iterations ... 0 min, 0.007 sec ( 31.461%) - molecular gradient ... 0 min, 0.010 sec ( 48.387%) - printout ... 0 min, 0.000 sec ( 0.899%) - - ::::::::::::::::::::::::::::::::::::::::::::::::::::: - :: SUMMARY :: - ::::::::::::::::::::::::::::::::::::::::::::::::::::: - :: total energy -24.300683906957 Eh :: - :: gradient norm 0.000782857576 Eh/a0 :: - :: HOMO-LUMO gap 12.191071318017 eV :: - ::.................................................:: - :: SCC energy -24.653770686841 Eh :: - :: -> isotropic ES 0.003016515692 Eh :: - :: -> anisotropic ES 0.005942261780 Eh :: - :: -> anisotropic XC 0.013551425907 Eh :: - :: -> dispersion -0.016744008215 Eh :: - :: repulsion energy 0.353001768252 Eh :: - :: add. restraining 0.000000000000 Eh :: - :: total charge 0.000000000000 e :: - ::::::::::::::::::::::::::::::::::::::::::::::::::::: - - -Property printout bound to 'properties.out' - - ------------------------------------------------- - | TOTAL ENERGY -24.300683906957 Eh | - | GRADIENT NORM 0.000782857576 Eh/α | - | HOMO-LUMO GAP 12.191071318017 eV | - ------------------------------------------------- - ------------------------------------------------------------------------- - * finished run on 2022/07/20 at 10:52:01.019 ------------------------------------------------------------------------- - total: - * wall-time: 0 d, 0 h, 0 min, 0.034 sec - * cpu-time: 0 d, 0 h, 0 min, 0.033 sec - * ratio c/w: 0.983 speedup - SCF: - * wall-time: 0 d, 0 h, 0 min, 0.022 sec - * cpu-time: 0 d, 0 h, 0 min, 0.021 sec - * ratio c/w: 0.973 speedup - - -------------------------- -------------------- -FINAL SINGLE POINT ENERGY -24.300683906960 -------------------------- -------------------- - ------------------------------------------------------------------------------- - ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------- - -Reading the OPT-File .... done -Getting information on internals .... done -Copying old internal coords+grads .... done -Making the new internal coordinates .... (new redundants).... done -Validating the new internal coordinates .... (new redundants).... done -Calculating the B-matrix .... done -Calculating the G,G- and P matrices .... done -Transforming gradient to internals .... done -Projecting the internal gradient .... done -Number of atoms .... 22 -Number of internal coordinates .... 152 -Current Energy .... -24.300683907 Eh -Current gradient norm .... 0.000782858 Eh/bohr -Maximum allowed component of the step .... 0.300 -Current trust radius .... 0.300 -Updating the Hessian (BFGS) .... done -Forming the augmented Hessian .... done -Diagonalizing the augmented Hessian .... done -Last element of RFO vector .... 0.999557082 -Lowest eigenvalues of augmented Hessian: - -0.000004982 0.003106136 0.011007024 0.013556620 0.030389091 -Length of the computed step .... 0.029772900 -The final length of the internal step .... 0.029772900 -Converting the step to cartesian space: - Initial RMS(Int)= 0.0024149011 -Transforming coordinates: - Iter 0: RMS(Cart)= 0.0044401378 RMS(Int)= 0.0024148543 - Iter 1: RMS(Cart)= 0.0000090764 RMS(Int)= 0.0000052011 - Iter 2: RMS(Cart)= 0.0000000411 RMS(Int)= 0.0000000309 -done -Storing new coordinates .... done - - .--------------------. - ----------------------|Geometry convergence|------------------------- - Item value Tolerance Converged - --------------------------------------------------------------------- - Energy change -0.0000054817 0.0000050000 NO - RMS gradient 0.0000394595 0.0001000000 YES - MAX gradient 0.0001298509 0.0003000000 YES - RMS step 0.0024149011 0.0020000000 NO - MAX step 0.0063252952 0.0040000000 NO - ........................................................ - Max(Bonds) 0.0002 Max(Angles) 0.09 - Max(Dihed) 0.36 Max(Improp) 0.00 - --------------------------------------------------------------------- - -The optimization has not yet converged - more geometry cycles are needed - - - --------------------------------------------------------------------------- - Redundant Internal Coordinates - (Angstroem and degrees) - - Definition Value dE/dq Step New-Value - ---------------------------------------------------------------------------- - 1. B(C 1,C 0) 1.5242 -0.000068 -0.0000 1.5242 - 2. B(C 2,C 1) 1.5298 -0.000029 0.0001 1.5299 - 3. B(C 3,C 2) 1.5413 -0.000041 -0.0000 1.5413 - 4. B(C 4,C 3) 1.5293 -0.000106 -0.0001 1.5293 - 5. B(C 5,C 4) 1.5242 -0.000066 -0.0000 1.5242 - 6. B(C 6,C 5) 1.5298 -0.000033 0.0001 1.5299 - 7. B(C 6,C 2) 1.5477 -0.000007 0.0000 1.5477 - 8. B(C 7,C 6) 1.5413 -0.000044 -0.0000 1.5413 - 9. B(C 7,C 0) 1.5294 -0.000103 -0.0001 1.5293 - 10. B(H 8,C 0) 1.0901 0.000033 0.0000 1.0901 - 11. B(H 9,C 0) 1.0899 0.000062 -0.0001 1.0898 - 12. B(H 10,C 1) 1.0920 0.000039 0.0001 1.0921 - 13. B(H 11,C 1) 1.0897 0.000091 -0.0002 1.0895 - 14. B(H 12,C 2) 1.0919 0.000066 -0.0001 1.0918 - 15. B(H 13,C 3) 1.0911 0.000011 0.0001 1.0912 - 16. B(H 14,C 3) 1.0897 0.000123 -0.0002 1.0895 - 17. B(H 15,C 4) 1.0899 0.000060 -0.0001 1.0898 - 18. B(H 16,C 4) 1.0901 0.000039 0.0000 1.0901 - 19. B(H 17,C 5) 1.0920 0.000040 0.0001 1.0921 - 20. B(H 18,C 5) 1.0897 0.000090 -0.0002 1.0895 - 21. B(H 19,C 6) 1.0919 0.000068 -0.0001 1.0918 - 22. B(H 20,C 7) 1.0911 0.000003 0.0001 1.0912 - 23. B(H 21,C 7) 1.0897 0.000130 -0.0002 1.0895 - 24. A(C 1,C 0,H 9) 112.49 0.000003 0.01 112.51 - 25. A(C 7,C 0,H 9) 112.20 -0.000016 0.01 112.22 - 26. A(C 1,C 0,H 8) 109.93 -0.000047 0.02 109.95 - 27. A(H 8,C 0,H 9) 108.11 0.000041 -0.03 108.08 - 28. A(C 1,C 0,C 7) 103.42 0.000020 -0.02 103.40 - 29. A(C 7,C 0,H 8) 110.66 -0.000005 0.01 110.67 - 30. A(C 0,C 1,H 11) 112.93 0.000036 0.02 112.96 - 31. A(C 2,C 1,H 11) 112.44 -0.000050 0.05 112.49 - 32. A(C 0,C 1,H 10) 109.59 -0.000018 -0.03 109.56 - 33. A(C 2,C 1,H 10) 109.54 0.000019 -0.05 109.49 - 34. A(C 0,C 1,C 2) 104.05 -0.000015 0.02 104.08 - 35. A(H 10,C 1,H 11) 108.21 0.000027 -0.02 108.19 - 36. A(C 1,C 2,H 12) 110.38 0.000020 -0.04 110.34 - 37. A(C 1,C 2,C 6) 105.16 -0.000007 0.01 105.17 - 38. A(C 3,C 2,C 6) 105.89 -0.000020 0.00 105.89 - 39. A(C 3,C 2,H 12) 109.81 0.000022 -0.04 109.77 - 40. A(C 1,C 2,C 3) 113.76 0.000008 0.02 113.78 - 41. A(C 6,C 2,H 12) 111.70 -0.000027 0.05 111.75 - 42. A(H 13,C 3,H 14) 107.78 0.000041 -0.02 107.75 - 43. A(C 4,C 3,H 14) 111.87 0.000020 0.05 111.93 - 44. A(C 2,C 3,H 14) 111.67 -0.000092 0.08 111.75 - 45. A(C 2,C 3,H 13) 109.77 0.000045 -0.07 109.70 - 46. A(C 2,C 3,C 4) 106.21 0.000010 -0.01 106.21 - 47. A(C 4,C 3,H 13) 109.54 -0.000024 -0.05 109.49 - 48. A(C 3,C 4,H 15) 112.21 -0.000016 0.01 112.22 - 49. A(H 15,C 4,H 16) 108.11 0.000043 -0.03 108.08 - 50. A(C 5,C 4,H 16) 109.93 -0.000054 0.02 109.95 - 51. A(C 3,C 4,H 16) 110.65 -0.000007 0.01 110.66 - 52. A(C 5,C 4,H 15) 112.50 0.000008 0.01 112.51 - 53. A(C 3,C 4,C 5) 103.42 0.000020 -0.02 103.40 - 54. A(C 4,C 5,C 6) 104.05 -0.000013 0.03 104.07 - 55. A(H 17,C 5,H 18) 108.21 0.000029 -0.02 108.19 - 56. A(C 6,C 5,H 18) 112.44 -0.000051 0.05 112.49 - 57. A(C 4,C 5,H 18) 112.94 0.000035 0.02 112.96 - 58. A(C 6,C 5,H 17) 109.54 0.000019 -0.05 109.49 - 59. A(C 4,C 5,H 17) 109.59 -0.000020 -0.03 109.56 - 60. A(C 5,C 6,C 7) 113.76 0.000008 0.02 113.78 - 61. A(C 5,C 6,H 19) 110.38 0.000021 -0.04 110.34 - 62. A(C 2,C 6,H 19) 111.71 -0.000026 0.05 111.75 - 63. A(C 2,C 6,C 7) 105.89 -0.000020 0.00 105.89 - 64. A(C 2,C 6,C 5) 105.16 -0.000007 0.01 105.17 - 65. A(C 7,C 6,H 19) 109.81 0.000020 -0.03 109.77 - 66. A(H 20,C 7,H 21) 107.78 0.000042 -0.02 107.75 - 67. A(C 0,C 7,C 6) 106.21 0.000010 -0.01 106.21 - 68. A(C 6,C 7,H 21) 111.66 -0.000092 0.09 111.75 - 69. A(C 0,C 7,H 21) 111.87 0.000020 0.06 111.93 - 70. A(C 6,C 7,H 20) 109.77 0.000042 -0.07 109.70 - 71. A(C 0,C 7,H 20) 109.54 -0.000022 -0.05 109.49 - 72. D(H 10,C 1,C 0,C 7) -77.48 0.000012 0.06 -77.42 - 73. D(H 11,C 1,C 0,C 7) 161.80 -0.000033 0.09 161.89 - 74. D(C 2,C 1,C 0,C 7) 39.58 0.000018 0.00 39.58 - 75. D(C 2,C 1,C 0,H 8) -78.60 0.000035 -0.00 -78.61 - 76. D(C 2,C 1,C 0,H 9) 160.87 0.000013 0.01 160.87 - 77. D(H 10,C 1,C 0,H 9) 43.80 0.000008 0.07 43.87 - 78. D(H 11,C 1,C 0,H 8) 43.62 -0.000016 0.08 43.70 - 79. D(H 10,C 1,C 0,H 8) 164.33 0.000029 0.05 164.38 - 80. D(H 11,C 1,C 0,H 9) -76.91 -0.000038 0.10 -76.82 - 81. D(C 6,C 2,C 1,H 10) 83.96 -0.000028 0.08 84.03 - 82. D(C 3,C 2,C 1,H 11) -40.28 -0.000039 0.07 -40.20 - 83. D(C 3,C 2,C 1,C 0) 82.27 -0.000033 0.14 82.41 - 84. D(C 6,C 2,C 1,C 0) -33.15 -0.000008 0.12 -33.02 - 85. D(C 6,C 2,C 1,H 11) -155.69 -0.000014 0.05 -155.64 - 86. D(C 3,C 2,C 1,H 10) -160.63 -0.000053 0.10 -160.53 - 87. D(H 12,C 2,C 1,H 10) -36.67 -0.000003 0.04 -36.63 - 88. D(H 12,C 2,C 1,H 11) 83.68 0.000011 0.01 83.69 - 89. D(H 12,C 2,C 1,C 0) -153.77 0.000017 0.08 -153.69 - 90. D(H 14,C 3,C 2,C 6) 132.72 -0.000027 0.32 133.04 - 91. D(H 14,C 3,C 2,C 1) 17.73 -0.000009 0.29 18.02 - 92. D(H 13,C 3,C 2,H 12) 12.93 -0.000036 0.33 13.26 - 93. D(H 13,C 3,C 2,C 6) -107.82 -0.000004 0.30 -107.52 - 94. D(H 13,C 3,C 2,C 1) 137.19 0.000013 0.27 137.47 - 95. D(C 4,C 3,C 2,C 6) 10.52 -0.000003 0.20 10.72 - 96. D(C 4,C 3,C 2,H 12) 131.26 -0.000035 0.24 131.50 - 97. D(H 14,C 3,C 2,H 12) -106.53 -0.000059 0.35 -106.18 - 98. D(C 4,C 3,C 2,C 1) -104.48 0.000014 0.18 -104.30 - 99. D(C 5,C 4,C 3,C 2) -30.90 -0.000014 -0.12 -31.02 - 100. D(C 5,C 4,C 3,H 13) 87.58 0.000033 -0.23 87.35 - 101. D(C 5,C 4,C 3,H 14) -152.98 0.000081 -0.25 -153.23 - 102. D(H 16,C 4,C 3,H 14) -35.31 0.000026 -0.23 -35.55 - 103. D(H 16,C 4,C 3,H 13) -154.76 -0.000022 -0.21 -154.96 - 104. D(H 16,C 4,C 3,C 2) 86.76 -0.000068 -0.10 86.66 - 105. D(H 15,C 4,C 3,H 14) 85.53 0.000066 -0.25 85.28 - 106. D(H 15,C 4,C 3,H 13) -33.91 0.000018 -0.23 -34.14 - 107. D(H 15,C 4,C 3,C 2) -152.39 -0.000028 -0.12 -152.51 - 108. D(H 18,C 5,C 4,H 16) 43.64 -0.000013 0.07 43.71 - 109. D(H 18,C 5,C 4,H 15) -76.89 -0.000036 0.09 -76.81 - 110. D(H 18,C 5,C 4,C 3) 161.82 -0.000035 0.08 161.90 - 111. D(H 17,C 5,C 4,H 16) 164.36 0.000033 0.04 164.40 - 112. D(H 17,C 5,C 4,H 15) 43.83 0.000010 0.05 43.88 - 113. D(H 17,C 5,C 4,C 3) -77.47 0.000011 0.05 -77.41 - 114. D(C 6,C 5,C 4,C 3) 39.60 0.000017 -0.01 39.59 - 115. D(C 6,C 5,C 4,H 16) -78.58 0.000038 -0.02 -78.60 - 116. D(C 6,C 5,C 4,H 15) 160.89 0.000015 -0.00 160.89 - 117. D(H 19,C 6,C 5,H 17) -36.68 -0.000004 0.04 -36.64 - 118. D(H 19,C 6,C 5,C 4) -153.78 0.000017 0.09 -153.70 - 119. D(C 7,C 6,C 5,H 18) -40.28 -0.000037 0.08 -40.20 - 120. D(C 7,C 6,C 5,C 4) 82.26 -0.000032 0.15 82.41 - 121. D(C 2,C 6,C 5,H 18) -155.70 -0.000013 0.06 -155.64 - 122. D(C 2,C 6,C 5,H 17) 83.94 -0.000029 0.09 84.03 - 123. D(C 2,C 6,C 5,C 4) -33.16 -0.000008 0.13 -33.03 - 124. D(H 19,C 6,C 2,H 12) 14.11 0.000017 -0.20 13.91 - 125. D(H 19,C 6,C 2,C 3) 133.62 0.000016 -0.22 133.40 - 126. D(H 19,C 6,C 2,C 1) -105.64 0.000012 -0.19 -105.83 - 127. D(C 7,C 6,C 2,H 12) 133.62 0.000015 -0.22 133.40 - 128. D(C 7,C 6,C 2,C 3) -106.87 0.000014 -0.23 -107.11 - 129. D(C 7,C 6,C 5,H 17) -160.64 -0.000053 0.11 -160.53 - 130. D(C 7,C 6,C 2,C 1) 13.87 0.000009 -0.21 13.66 - 131. D(C 5,C 6,C 2,H 12) -105.64 0.000011 -0.19 -105.83 - 132. D(C 5,C 6,C 2,C 3) 13.87 0.000010 -0.20 13.66 - 133. D(H 19,C 6,C 5,H 18) 83.67 0.000011 0.02 83.69 - 134. D(C 5,C 6,C 2,C 1) 134.61 0.000006 -0.18 134.43 - 135. D(H 21,C 7,C 6,H 19) -106.54 -0.000058 0.36 -106.18 - 136. D(H 21,C 7,C 6,C 5) 17.72 -0.000009 0.30 18.02 - 137. D(H 20,C 7,C 6,H 19) 12.92 -0.000036 0.34 13.26 - 138. D(H 20,C 7,C 6,C 5) 137.18 0.000012 0.28 137.46 - 139. D(H 20,C 7,C 6,C 2) -107.83 -0.000004 0.31 -107.52 - 140. D(C 0,C 7,C 6,C 5) -104.49 0.000014 0.18 -104.30 - 141. D(C 0,C 7,C 6,C 2) 10.50 -0.000002 0.21 10.71 - 142. D(H 21,C 7,C 0,H 9) 85.56 0.000070 -0.27 85.29 - 143. D(H 21,C 7,C 0,H 8) -35.28 0.000032 -0.25 -35.53 - 144. D(H 21,C 7,C 0,C 1) -152.96 0.000078 -0.26 -153.23 - 145. D(C 0,C 7,C 6,H 19) 131.25 -0.000034 0.24 131.50 - 146. D(H 20,C 7,C 0,H 9) -33.88 0.000020 -0.25 -34.13 - 147. D(H 20,C 7,C 0,H 8) -154.72 -0.000019 -0.23 -154.95 - 148. D(H 20,C 7,C 0,C 1) 87.59 0.000028 -0.24 87.36 - 149. D(H 21,C 7,C 6,C 2) 132.71 -0.000026 0.33 133.04 - 150. D(C 6,C 7,C 0,H 9) -152.37 -0.000024 -0.14 -152.50 - 151. D(C 6,C 7,C 0,H 8) 86.79 -0.000063 -0.12 86.68 - 152. D(C 6,C 7,C 0,C 1) -30.89 -0.000016 -0.13 -31.02 - ---------------------------------------------------------------------------- - - ************************************************************* - * GEOMETRY OPTIMIZATION CYCLE 7 * - ************************************************************* ---------------------------------- -CARTESIAN COORDINATES (ANGSTROEM) ---------------------------------- - C -1.678599 0.112925 0.847033 - C -1.487456 -1.013868 -0.161409 - C -0.089093 -0.769496 -0.731792 - C 1.047194 -1.325156 0.148943 - C 1.673355 -0.118447 0.849285 - C 1.483824 1.011070 -0.156406 - C 0.086316 0.768274 -0.729552 - C -1.051283 1.321534 0.151000 - H -1.146019 -0.119120 1.769453 - H -2.727060 0.278101 1.094226 - H -2.227681 -0.920293 -0.958895 - H -1.589279 -2.003498 0.282769 - H -0.012172 -1.184023 -1.738944 - H 1.795860 -1.810369 -0.479379 - H 0.681533 -2.064271 0.860927 - H 2.721389 -0.284278 1.097826 - H 1.139154 0.111110 1.771394 - H 2.225235 0.919623 -0.953037 - H 1.585027 1.999483 0.290618 - H 0.010904 1.185580 -1.735672 - H -1.798966 1.808511 -0.477121 - H -0.686652 2.058658 0.865573 - ----------------------------- -CARTESIAN COORDINATES (A.U.) ----------------------------- - NO LB ZA FRAG MASS X Y Z - 0 C 6.0000 0 12.011 -3.172092 0.213397 1.600660 - 1 C 6.0000 0 12.011 -2.810884 -1.915932 -0.305018 - 2 C 6.0000 0 12.011 -0.168362 -1.454136 -1.382886 - 3 C 6.0000 0 12.011 1.978911 -2.504181 0.281461 - 4 C 6.0000 0 12.011 3.162182 -0.223833 1.604917 - 5 C 6.0000 0 12.011 2.804021 1.910645 -0.295564 - 6 C 6.0000 0 12.011 0.163113 1.451827 -1.378653 - 7 C 6.0000 0 12.011 -1.986637 2.497338 0.285349 - 8 H 1.0000 0 1.008 -2.165661 -0.225104 3.343781 - 9 H 1.0000 0 1.008 -5.153396 0.525535 2.067788 - 10 H 1.0000 0 1.008 -4.209707 -1.739101 -1.812050 - 11 H 1.0000 0 1.008 -3.003303 -3.786063 0.534355 - 12 H 1.0000 0 1.008 -0.023001 -2.237478 -3.286128 - 13 H 1.0000 0 1.008 3.393683 -3.421101 -0.905895 - 14 H 1.0000 0 1.008 1.287911 -3.900907 1.626916 - 15 H 1.0000 0 1.008 5.142680 -0.537208 2.074590 - 16 H 1.0000 0 1.008 2.152690 0.209967 3.347450 - 17 H 1.0000 0 1.008 4.205085 1.737836 -1.800979 - 18 H 1.0000 0 1.008 2.995267 3.778475 0.549188 - 19 H 1.0000 0 1.008 0.020605 2.240421 -3.279944 - 20 H 1.0000 0 1.008 -3.399553 3.417590 -0.901628 - 21 H 1.0000 0 1.008 -1.297585 3.890300 1.635695 - - ----------------------------------------------------------- - | ===================== | - | x T B | - | ===================== | - | S. Grimme | - | Mulliken Center for Theoretical Chemistry | - | University of Bonn | - | Aditya W. Sakti | - | Departemen Kimia | - | Universitas Pertamina | - ----------------------------------------------------------- - - * xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 - - xtb is free software: you can redistribute it and/or modify it under - the terms of the GNU Lesser General Public License as published by - the Free Software Foundation, either version 3 of the License, or - (at your option) any later version. - - xtb is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the - GNU Lesser General Public License for more details. - - Cite this work as: - * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, - J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, - e01493. DOI: 10.1002/wcms.1493 - - for GFN2-xTB: - * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, - 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 - for GFN1-xTB: - * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, - 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 - for GFN0-xTB: - * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. - DOI: 10.26434/chemrxiv.8326202.v1 - for GFN-FF: - * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. - DOI: 10.1002/anie.202004239 - - for ALPB and GBSA implicit solvation: - * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., - 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 - - for DFT-D4: - * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, - 147, 034112. DOI: 10.1063/1.4993215 - * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, - C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. - DOI: 10.1063/1.5090222 - * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. - 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A - - for sTDA-xTB: - * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. - DOI: 10.1063/1.4959605 - - in the mass-spec context: - * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. - DOI: 10.1039/c7sc00601b - * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. - DOI: 10.1021/acsomega.9b02011 - - for metadynamics refer to: - * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 - DOI: 10.1021/acs.jctc.9b00143 - - for SPH calculations refer to: - * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 - DOI: 10.1021/acs.jctc.0c01306 - - with help from (in alphabetical order) - P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher - M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman - C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer - J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher - M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber - - * started run on 2022/07/20 at 10:52:01.140 - - ------------------------------------------------- - | Calculation Setup | - ------------------------------------------------- - - program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 - hostname : compute - calculation namespace : cmmd - coordinate file : cmmd_XTB.xyz - number of atoms : 22 - number of electrons : 46 - charge : 0 - spin : 0.0 - first test random number : 0.04469664979719 - - ID Z sym. atoms - 1 6 C 1-8 - 2 1 H 9-22 - - ------------------------------------------------- - | G F N 2 - x T B | - ------------------------------------------------- - - Reference 10.1021/acs.jctc.8b01176 - * Hamiltonian: - H0-scaling (s, p, d) 1.850000 2.230000 2.230000 - zeta-weighting 0.500000 - * Dispersion: - s8 2.700000 - a1 0.520000 - a2 5.000000 - s9 5.000000 - * Repulsion: - kExp 1.500000 1.000000 - rExp 1.000000 - * Coulomb: - alpha 2.000000 - third order shell-resolved - anisotropic true - a3 3.000000 - a5 4.000000 - cn-shift 1.200000 - cn-exp 4.000000 - max-rad 5.000000 - -q/qsh data taken from xtbrestart -CAMM data taken from xtbrestart - - ................................................... - : SETUP : - :.................................................: - : # basis functions 46 : - : # atomic orbitals 46 : - : # shells 30 : - : # electrons 46 : - : max. iterations 250 : - : Hamiltonian GFN2-xTB : - : restarted? true : - : GBSA solvation false : - : PC potential false : - : electronic temp. 300.0000000 K : - : accuracy 1.0000000 : - : -> integral cutoff 0.2500000E+02 : - : -> integral neglect 0.1000000E-07 : - : -> SCF convergence 0.1000000E-05 Eh : - : -> wf. convergence 0.1000000E-03 e : - : Broyden damping 0.4000000 : - ................................................... - - iter E dE RMSdq gap omega full diag - 1 -24.6538516 -0.246539E+02 0.887E-03 12.19 0.0 T - 2 -24.6538516 -0.561244E-08 0.524E-03 12.19 4.1 T - 3 -24.6538516 -0.127184E-08 0.260E-04 12.19 82.1 T - 4 -24.6538516 -0.496421E-09 0.118E-04 12.19 180.2 T - - *** convergence criteria satisfied after 4 iterations *** - - # Occupation Energy/Eh Energy/eV - ------------------------------------------------------------- - 1 2.0000 -0.6386197 -17.3777 - ... ... ... ... - 17 2.0000 -0.4409328 -11.9984 - 18 2.0000 -0.4297876 -11.6951 - 19 2.0000 -0.4270785 -11.6214 - 20 2.0000 -0.4223115 -11.4917 - 21 2.0000 -0.4195358 -11.4161 - 22 2.0000 -0.4153555 -11.3024 - 23 2.0000 -0.4079391 -11.1006 (HOMO) - 24 0.0401521 1.0926 (LUMO) - 25 0.0512953 1.3958 - 26 0.0617920 1.6814 - 27 0.1033508 2.8123 - 28 0.1145271 3.1164 - ... ... ... - 46 0.3572230 9.7205 - ------------------------------------------------------------- - HL-Gap 0.4480912 Eh 12.1932 eV - Fermi-level -0.1838935 Eh -5.0040 eV - - SCC (total) 0 d, 0 h, 0 min, 0.013 sec - SCC setup ... 0 min, 0.000 sec ( 1.074%) - Dispersion ... 0 min, 0.000 sec ( 1.141%) - classical contributions ... 0 min, 0.000 sec ( 0.423%) - integral evaluation ... 0 min, 0.003 sec ( 21.494%) - iterations ... 0 min, 0.004 sec ( 32.573%) - molecular gradient ... 0 min, 0.006 sec ( 42.593%) - printout ... 0 min, 0.000 sec ( 0.648%) - - ::::::::::::::::::::::::::::::::::::::::::::::::::::: - :: SUMMARY :: - ::::::::::::::::::::::::::::::::::::::::::::::::::::: - :: total energy -24.300687361532 Eh :: - :: gradient norm 0.000530068355 Eh/a0 :: - :: HOMO-LUMO gap 12.193181335945 eV :: - ::.................................................:: - :: SCC energy -24.653851606739 Eh :: - :: -> isotropic ES 0.003015690372 Eh :: - :: -> anisotropic ES 0.005941646236 Eh :: - :: -> anisotropic XC 0.013543308463 Eh :: - :: -> dispersion -0.016742465580 Eh :: - :: repulsion energy 0.353079182365 Eh :: - :: add. restraining 0.000000000000 Eh :: - :: total charge 0.000000000000 e :: - ::::::::::::::::::::::::::::::::::::::::::::::::::::: - - -Property printout bound to 'properties.out' - - ------------------------------------------------- - | TOTAL ENERGY -24.300687361532 Eh | - | GRADIENT NORM 0.000530068355 Eh/α | - | HOMO-LUMO GAP 12.193181335945 eV | - ------------------------------------------------- - ------------------------------------------------------------------------- - * finished run on 2022/07/20 at 10:52:01.164 ------------------------------------------------------------------------- - total: - * wall-time: 0 d, 0 h, 0 min, 0.024 sec - * cpu-time: 0 d, 0 h, 0 min, 0.023 sec - * ratio c/w: 0.976 speedup - SCF: - * wall-time: 0 d, 0 h, 0 min, 0.013 sec - * cpu-time: 0 d, 0 h, 0 min, 0.013 sec - * ratio c/w: 0.956 speedup - - -------------------------- -------------------- -FINAL SINGLE POINT ENERGY -24.300687361530 -------------------------- -------------------- - ------------------------------------------------------------------------------- - ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------- - -Reading the OPT-File .... done -Getting information on internals .... done -Copying old internal coords+grads .... done -Making the new internal coordinates .... (new redundants).... done -Validating the new internal coordinates .... (new redundants).... done -Calculating the B-matrix .... done -Calculating the G,G- and P matrices .... done -Transforming gradient to internals .... done -Projecting the internal gradient .... done -Number of atoms .... 22 -Number of internal coordinates .... 152 -Current Energy .... -24.300687362 Eh -Current gradient norm .... 0.000530068 Eh/bohr -Maximum allowed component of the step .... 0.300 -Current trust radius .... 0.300 -Updating the Hessian (BFGS) .... done -Forming the augmented Hessian .... done -Diagonalizing the augmented Hessian .... done -Last element of RFO vector .... 0.999483982 -Lowest eigenvalues of augmented Hessian: - -0.000003352 0.002099705 0.008320332 0.013556965 0.030389026 -Length of the computed step .... 0.032137763 -The final length of the internal step .... 0.032137763 -Converting the step to cartesian space: - Initial RMS(Int)= 0.0026067168 -Transforming coordinates: - Iter 0: RMS(Cart)= 0.0052565051 RMS(Int)= 0.0026067288 - Iter 1: RMS(Cart)= 0.0000101375 RMS(Int)= 0.0000053637 - Iter 2: RMS(Cart)= 0.0000000411 RMS(Int)= 0.0000000283 -done -Storing new coordinates .... done - - .--------------------. - ----------------------|Geometry convergence|------------------------- - Item value Tolerance Converged - --------------------------------------------------------------------- - Energy change -0.0000034546 0.0000050000 YES - RMS gradient 0.0000252832 0.0001000000 YES - MAX gradient 0.0000781465 0.0003000000 YES - RMS step 0.0026067168 0.0020000000 NO - MAX step 0.0062273602 0.0040000000 NO - ........................................................ - Max(Bonds) 0.0002 Max(Angles) 0.07 - Max(Dihed) 0.36 Max(Improp) 0.00 - --------------------------------------------------------------------- - - The gradient convergence is overachieved with - reasonable convergence on the displacements - Convergence will therefore be signaled now - - - ***********************HURRAY******************** - *** THE OPTIMIZATION HAS CONVERGED *** - ************************************************* - - - --------------------------------------------------------------------------- - Redundant Internal Coordinates - - --- Optimized Parameters --- - (Angstroem and degrees) - - Definition OldVal dE/dq Step FinalVal - ---------------------------------------------------------------------------- - 1. B(C 1,C 0) 1.5242 -0.000053 0.0000 1.5242 - 2. B(C 2,C 1) 1.5299 -0.000044 0.0001 1.5300 - 3. B(C 3,C 2) 1.5413 -0.000039 -0.0000 1.5413 - 4. B(C 4,C 3) 1.5293 -0.000078 0.0000 1.5293 - 5. B(C 5,C 4) 1.5242 -0.000052 0.0000 1.5242 - 6. B(C 6,C 5) 1.5299 -0.000044 0.0002 1.5300 - 7. B(C 6,C 2) 1.5477 0.000031 -0.0000 1.5477 - 8. B(C 7,C 6) 1.5413 -0.000040 -0.0000 1.5413 - 9. B(C 7,C 0) 1.5293 -0.000077 0.0000 1.5293 - 10. B(H 8,C 0) 1.0901 0.000048 -0.0000 1.0901 - 11. B(H 9,C 0) 1.0898 0.000011 -0.0000 1.0898 - 12. B(H 10,C 1) 1.0921 0.000043 -0.0000 1.0921 - 13. B(H 11,C 1) 1.0895 0.000016 -0.0001 1.0894 - 14. B(H 12,C 2) 1.0918 0.000029 -0.0001 1.0918 - 15. B(H 13,C 3) 1.0912 0.000032 0.0000 1.0913 - 16. B(H 14,C 3) 1.0895 0.000027 -0.0001 1.0893 - 17. B(H 15,C 4) 1.0898 0.000011 -0.0000 1.0898 - 18. B(H 16,C 4) 1.0901 0.000049 -0.0000 1.0901 - 19. B(H 17,C 5) 1.0921 0.000043 -0.0000 1.0921 - 20. B(H 18,C 5) 1.0895 0.000016 -0.0001 1.0894 - 21. B(H 19,C 6) 1.0918 0.000030 -0.0001 1.0918 - 22. B(H 20,C 7) 1.0912 0.000030 0.0001 1.0913 - 23. B(H 21,C 7) 1.0895 0.000028 -0.0002 1.0893 - 24. A(C 1,C 0,H 9) 112.51 0.000009 0.00 112.51 - 25. A(C 7,C 0,H 9) 112.22 -0.000011 0.01 112.22 - 26. A(C 1,C 0,H 8) 109.95 -0.000036 0.03 109.98 - 27. A(H 8,C 0,H 9) 108.08 0.000018 -0.03 108.06 - 28. A(C 1,C 0,C 7) 103.40 0.000018 -0.02 103.38 - 29. A(C 7,C 0,H 8) 110.67 -0.000000 0.01 110.68 - 30. A(C 0,C 1,H 11) 112.96 0.000030 -0.01 112.95 - 31. A(C 2,C 1,H 11) 112.49 -0.000008 0.03 112.52 - 32. A(C 0,C 1,H 10) 109.56 -0.000027 -0.01 109.55 - 33. A(C 2,C 1,H 10) 109.49 -0.000031 -0.01 109.47 - 34. A(C 0,C 1,C 2) 104.08 0.000014 0.02 104.10 - 35. A(H 10,C 1,H 11) 108.19 0.000019 -0.02 108.17 - 36. A(C 1,C 2,H 12) 110.34 0.000000 -0.03 110.31 - 37. A(C 1,C 2,C 6) 105.17 -0.000018 0.02 105.20 - 38. A(C 3,C 2,C 6) 105.89 -0.000012 0.01 105.90 - 39. A(C 3,C 2,H 12) 109.77 -0.000010 -0.02 109.75 - 40. A(C 1,C 2,C 3) 113.78 0.000038 -0.00 113.78 - 41. A(C 6,C 2,H 12) 111.75 0.000001 0.04 111.79 - 42. A(H 13,C 3,H 14) 107.75 0.000019 -0.02 107.73 - 43. A(C 4,C 3,H 14) 111.93 0.000024 0.03 111.96 - 44. A(C 2,C 3,H 14) 111.75 -0.000020 0.06 111.82 - 45. A(C 2,C 3,H 13) 109.70 -0.000013 -0.04 109.66 - 46. A(C 2,C 3,C 4) 106.20 0.000015 -0.01 106.19 - 47. A(C 4,C 3,H 13) 109.49 -0.000026 -0.02 109.47 - 48. A(C 3,C 4,H 15) 112.22 -0.000012 0.00 112.22 - 49. A(H 15,C 4,H 16) 108.08 0.000020 -0.03 108.06 - 50. A(C 5,C 4,H 16) 109.95 -0.000039 0.03 109.98 - 51. A(C 3,C 4,H 16) 110.66 -0.000001 0.01 110.68 - 52. A(C 5,C 4,H 15) 112.51 0.000010 -0.00 112.51 - 53. A(C 3,C 4,C 5) 103.40 0.000019 -0.02 103.38 - 54. A(C 4,C 5,C 6) 104.07 0.000013 0.03 104.10 - 55. A(H 17,C 5,H 18) 108.19 0.000019 -0.02 108.17 - 56. A(C 6,C 5,H 18) 112.49 -0.000007 0.03 112.52 - 57. A(C 4,C 5,H 18) 112.96 0.000029 -0.01 112.95 - 58. A(C 6,C 5,H 17) 109.49 -0.000032 -0.01 109.47 - 59. A(C 4,C 5,H 17) 109.56 -0.000025 -0.01 109.56 - 60. A(C 5,C 6,C 7) 113.78 0.000038 -0.00 113.78 - 61. A(C 5,C 6,H 19) 110.34 0.000000 -0.03 110.31 - 62. A(C 2,C 6,H 19) 111.75 0.000002 0.04 111.79 - 63. A(C 2,C 6,C 7) 105.89 -0.000012 0.01 105.90 - 64. A(C 2,C 6,C 5) 105.17 -0.000017 0.02 105.20 - 65. A(C 7,C 6,H 19) 109.77 -0.000011 -0.02 109.75 - 66. A(H 20,C 7,H 21) 107.75 0.000020 -0.02 107.73 - 67. A(C 0,C 7,C 6) 106.21 0.000016 -0.01 106.19 - 68. A(C 6,C 7,H 21) 111.75 -0.000021 0.07 111.82 - 69. A(C 0,C 7,H 21) 111.93 0.000025 0.03 111.96 - 70. A(C 6,C 7,H 20) 109.70 -0.000015 -0.04 109.66 - 71. A(C 0,C 7,H 20) 109.49 -0.000027 -0.02 109.47 - 72. D(H 10,C 1,C 0,C 7) -77.42 0.000025 -0.01 -77.43 - 73. D(H 11,C 1,C 0,C 7) 161.89 0.000000 0.03 161.92 - 74. D(C 2,C 1,C 0,C 7) 39.58 -0.000016 -0.01 39.57 - 75. D(C 2,C 1,C 0,H 8) -78.61 -0.000009 -0.03 -78.64 - 76. D(C 2,C 1,C 0,H 9) 160.87 -0.000013 -0.02 160.86 - 77. D(H 10,C 1,C 0,H 9) 43.87 0.000029 -0.01 43.86 - 78. D(H 11,C 1,C 0,H 8) 43.70 0.000007 0.02 43.72 - 79. D(H 10,C 1,C 0,H 8) 164.38 0.000032 -0.02 164.36 - 80. D(H 11,C 1,C 0,H 9) -76.82 0.000004 0.03 -76.79 - 81. D(C 6,C 2,C 1,H 10) 84.03 -0.000030 0.17 84.20 - 82. D(C 3,C 2,C 1,H 11) -40.20 -0.000038 0.17 -40.03 - 83. D(C 3,C 2,C 1,C 0) 82.41 0.000003 0.19 82.61 - 84. D(C 6,C 2,C 1,C 0) -33.02 0.000009 0.17 -32.85 - 85. D(C 6,C 2,C 1,H 11) -155.64 -0.000032 0.15 -155.49 - 86. D(C 3,C 2,C 1,H 10) -160.53 -0.000036 0.19 -160.34 - 87. D(H 12,C 2,C 1,H 10) -36.63 -0.000021 0.13 -36.50 - 88. D(H 12,C 2,C 1,H 11) 83.69 -0.000023 0.11 83.80 - 89. D(H 12,C 2,C 1,C 0) -153.69 0.000018 0.13 -153.56 - 90. D(H 14,C 3,C 2,C 6) 133.04 -0.000004 0.32 133.35 - 91. D(H 14,C 3,C 2,C 1) 18.02 0.000005 0.29 18.31 - 92. D(H 13,C 3,C 2,H 12) 13.26 -0.000013 0.34 13.60 - 93. D(H 13,C 3,C 2,C 6) -107.52 -0.000002 0.30 -107.21 - 94. D(H 13,C 3,C 2,C 1) 137.47 0.000007 0.27 137.74 - 95. D(C 4,C 3,C 2,C 6) 10.72 -0.000031 0.25 10.97 - 96. D(C 4,C 3,C 2,H 12) 131.50 -0.000043 0.29 131.79 - 97. D(H 14,C 3,C 2,H 12) -106.18 -0.000016 0.35 -105.83 - 98. D(C 4,C 3,C 2,C 1) -104.30 -0.000022 0.22 -104.07 - 99. D(C 5,C 4,C 3,C 2) -31.02 0.000031 -0.14 -31.17 - 100. D(C 5,C 4,C 3,H 13) 87.35 0.000011 -0.20 87.15 - 101. D(C 5,C 4,C 3,H 14) -153.23 0.000032 -0.23 -153.46 - 102. D(H 16,C 4,C 3,H 14) -35.55 -0.000002 -0.20 -35.74 - 103. D(H 16,C 4,C 3,H 13) -154.96 -0.000024 -0.17 -155.13 - 104. D(H 16,C 4,C 3,C 2) 86.66 -0.000003 -0.11 86.55 - 105. D(H 15,C 4,C 3,H 14) 85.28 0.000014 -0.22 85.06 - 106. D(H 15,C 4,C 3,H 13) -34.14 -0.000007 -0.19 -34.33 - 107. D(H 15,C 4,C 3,C 2) -152.51 0.000013 -0.13 -152.65 - 108. D(H 18,C 5,C 4,H 16) 43.71 0.000009 0.00 43.72 - 109. D(H 18,C 5,C 4,H 15) -76.81 0.000004 0.02 -76.79 - 110. D(H 18,C 5,C 4,C 3) 161.90 0.000001 0.02 161.92 - 111. D(H 17,C 5,C 4,H 16) 164.40 0.000034 -0.04 164.36 - 112. D(H 17,C 5,C 4,H 15) 43.88 0.000030 -0.02 43.86 - 113. D(H 17,C 5,C 4,C 3) -77.41 0.000026 -0.02 -77.43 - 114. D(C 6,C 5,C 4,C 3) 39.59 -0.000016 -0.02 39.57 - 115. D(C 6,C 5,C 4,H 16) -78.60 -0.000008 -0.04 -78.64 - 116. D(C 6,C 5,C 4,H 15) 160.88 -0.000012 -0.03 160.86 - 117. D(H 19,C 6,C 5,H 17) -36.64 -0.000020 0.14 -36.50 - 118. D(H 19,C 6,C 5,C 4) -153.70 0.000017 0.14 -153.56 - 119. D(C 7,C 6,C 5,H 18) -40.20 -0.000036 0.17 -40.03 - 120. D(C 7,C 6,C 5,C 4) 82.41 0.000004 0.20 82.61 - 121. D(C 2,C 6,C 5,H 18) -155.64 -0.000031 0.15 -155.49 - 122. D(C 2,C 6,C 5,H 17) 84.03 -0.000028 0.18 84.21 - 123. D(C 2,C 6,C 5,C 4) -33.03 0.000009 0.18 -32.85 - 124. D(H 19,C 6,C 2,H 12) 13.91 0.000024 -0.27 13.65 - 125. D(H 19,C 6,C 2,C 3) 133.40 0.000005 -0.27 133.13 - 126. D(H 19,C 6,C 2,C 1) -105.83 0.000034 -0.26 -106.09 - 127. D(C 7,C 6,C 2,H 12) 133.40 0.000004 -0.27 133.13 - 128. D(C 7,C 6,C 2,C 3) -107.11 -0.000015 -0.28 -107.38 - 129. D(C 7,C 6,C 5,H 17) -160.53 -0.000034 0.20 -160.34 - 130. D(C 7,C 6,C 2,C 1) 13.66 0.000014 -0.26 13.40 - 131. D(C 5,C 6,C 2,H 12) -105.83 0.000033 -0.26 -106.09 - 132. D(C 5,C 6,C 2,C 3) 13.66 0.000014 -0.26 13.40 - 133. D(H 19,C 6,C 5,H 18) 83.69 -0.000023 0.11 83.80 - 134. D(C 5,C 6,C 2,C 1) 134.43 0.000043 -0.25 134.18 - 135. D(H 21,C 7,C 6,H 19) -106.18 -0.000014 0.36 -105.82 - 136. D(H 21,C 7,C 6,C 5) 18.02 0.000006 0.29 18.31 - 137. D(H 20,C 7,C 6,H 19) 13.26 -0.000012 0.35 13.61 - 138. D(H 20,C 7,C 6,C 5) 137.46 0.000008 0.28 137.74 - 139. D(H 20,C 7,C 6,C 2) -107.52 -0.000001 0.31 -107.21 - 140. D(C 0,C 7,C 6,C 5) -104.30 -0.000023 0.23 -104.07 - 141. D(C 0,C 7,C 6,C 2) 10.71 -0.000031 0.26 10.97 - 142. D(H 21,C 7,C 0,H 9) 85.29 0.000016 -0.24 85.05 - 143. D(H 21,C 7,C 0,H 8) -35.53 0.000000 -0.21 -35.75 - 144. D(H 21,C 7,C 0,C 1) -153.23 0.000032 -0.24 -153.46 - 145. D(C 0,C 7,C 6,H 19) 131.50 -0.000042 0.29 131.79 - 146. D(H 20,C 7,C 0,H 9) -34.13 -0.000007 -0.21 -34.34 - 147. D(H 20,C 7,C 0,H 8) -154.95 -0.000023 -0.19 -155.14 - 148. D(H 20,C 7,C 0,C 1) 87.36 0.000009 -0.21 87.14 - 149. D(H 21,C 7,C 6,C 2) 133.04 -0.000003 0.32 133.36 - 150. D(C 6,C 7,C 0,H 9) -152.50 0.000015 -0.15 -152.65 - 151. D(C 6,C 7,C 0,H 8) 86.68 -0.000000 -0.13 86.55 - 152. D(C 6,C 7,C 0,C 1) -31.02 0.000031 -0.15 -31.17 - ---------------------------------------------------------------------------- - ******************************************************* - *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** - *** (AFTER 7 CYCLES) *** - ******************************************************* ---------------------------------- -CARTESIAN COORDINATES (ANGSTROEM) ---------------------------------- - C -1.677893 0.115253 0.847764 - C -1.486969 -1.013552 -0.158537 - C -0.089621 -0.769410 -0.731892 - C 1.048291 -1.326268 0.145958 - C 1.672676 -0.120789 0.850017 - C 1.483307 1.010769 -0.153477 - C 0.086840 0.768196 -0.729655 - C -1.052431 1.322648 0.147957 - H -1.144313 -0.113994 1.770261 - H -2.726130 0.280088 1.095928 - H -2.228416 -0.922338 -0.955148 - H -1.587869 -2.002159 0.287865 - H -0.015390 -1.184338 -1.739003 - H 1.797431 -1.806991 -0.485329 - H 0.685823 -2.069419 0.855141 - H 2.720540 -0.286302 1.099315 - H 1.137695 0.105926 1.772321 - H 2.225962 0.921776 -0.949211 - H 1.583532 1.998136 0.295818 - H 0.014175 1.185886 -1.735737 - H -1.800631 1.805030 -0.483192 - H -0.691079 2.063903 0.859677 - ----------------------------- -CARTESIAN COORDINATES (A.U.) ----------------------------- - NO LB ZA FRAG MASS X Y Z - 0 C 6.0000 0 12.011 -3.170758 0.217797 1.602041 - 1 C 6.0000 0 12.011 -2.809964 -1.915336 -0.299592 - 2 C 6.0000 0 12.011 -0.169360 -1.453974 -1.383076 - 3 C 6.0000 0 12.011 1.980983 -2.506284 0.275821 - 4 C 6.0000 0 12.011 3.160899 -0.228257 1.606299 - 5 C 6.0000 0 12.011 2.803045 1.910076 -0.290030 - 6 C 6.0000 0 12.011 0.164104 1.451680 -1.378848 - 7 C 6.0000 0 12.011 -1.988806 2.499442 0.279597 - 8 H 1.0000 0 1.008 -2.162437 -0.215417 3.345309 - 9 H 1.0000 0 1.008 -5.151640 0.529290 2.071005 - 10 H 1.0000 0 1.008 -4.211096 -1.742967 -1.804968 - 11 H 1.0000 0 1.008 -3.000637 -3.783533 0.543986 - 12 H 1.0000 0 1.008 -0.029083 -2.238075 -3.286239 - 13 H 1.0000 0 1.008 3.396652 -3.414717 -0.917138 - 14 H 1.0000 0 1.008 1.296018 -3.910636 1.615981 - 15 H 1.0000 0 1.008 5.141076 -0.541033 2.077404 - 16 H 1.0000 0 1.008 2.149932 0.200171 3.349201 - 17 H 1.0000 0 1.008 4.206459 1.741905 -1.793749 - 18 H 1.0000 0 1.008 2.992441 3.775930 0.559014 - 19 H 1.0000 0 1.008 0.026786 2.240999 -3.280067 - 20 H 1.0000 0 1.008 -3.402700 3.411012 -0.913100 - 21 H 1.0000 0 1.008 -1.305950 3.900211 1.624554 - - ----------------------------------------------------------- - | ===================== | - | x T B | - | ===================== | - | S. Grimme | - | Mulliken Center for Theoretical Chemistry | - | University of Bonn | - | Aditya W. Sakti | - | Departemen Kimia | - | Universitas Pertamina | - ----------------------------------------------------------- - - * xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021 - - xtb is free software: you can redistribute it and/or modify it under - the terms of the GNU Lesser General Public License as published by - the Free Software Foundation, either version 3 of the License, or - (at your option) any later version. - - xtb is distributed in the hope that it will be useful, - but WITHOUT ANY WARRANTY; without even the implied warranty of - MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the - GNU Lesser General Public License for more details. - - Cite this work as: - * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, - J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, - e01493. DOI: 10.1002/wcms.1493 - - for GFN2-xTB: - * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, - 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 - for GFN1-xTB: - * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, - 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 - for GFN0-xTB: - * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. - DOI: 10.26434/chemrxiv.8326202.v1 - for GFN-FF: - * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. - DOI: 10.1002/anie.202004239 - - for ALPB and GBSA implicit solvation: - * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., - 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 - - for DFT-D4: - * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, - 147, 034112. DOI: 10.1063/1.4993215 - * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, - C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. - DOI: 10.1063/1.5090222 - * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. - 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A - - for sTDA-xTB: - * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. - DOI: 10.1063/1.4959605 - - in the mass-spec context: - * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. - DOI: 10.1039/c7sc00601b - * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. - DOI: 10.1021/acsomega.9b02011 - - for metadynamics refer to: - * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 - DOI: 10.1021/acs.jctc.9b00143 - - for SPH calculations refer to: - * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 - DOI: 10.1021/acs.jctc.0c01306 - - with help from (in alphabetical order) - P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher - M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman - C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer - J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher - M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber - - * started run on 2022/07/20 at 10:52:01.272 - - ------------------------------------------------- - | Calculation Setup | - ------------------------------------------------- - - program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000 - hostname : compute - calculation namespace : cmmd - coordinate file : cmmd_XTB.xyz - number of atoms : 22 - number of electrons : 46 - charge : 0 - spin : 0.0 - first test random number : 0.26420096469349 - - ID Z sym. atoms - 1 6 C 1-8 - 2 1 H 9-22 - - ------------------------------------------------- - | G F N 2 - x T B | - ------------------------------------------------- - - Reference 10.1021/acs.jctc.8b01176 - * Hamiltonian: - H0-scaling (s, p, d) 1.850000 2.230000 2.230000 - zeta-weighting 0.500000 - * Dispersion: - s8 2.700000 - a1 0.520000 - a2 5.000000 - s9 5.000000 - * Repulsion: - kExp 1.500000 1.000000 - rExp 1.000000 - * Coulomb: - alpha 2.000000 - third order shell-resolved - anisotropic true - a3 3.000000 - a5 4.000000 - cn-shift 1.200000 - cn-exp 4.000000 - max-rad 5.000000 - -q/qsh data taken from xtbrestart -CAMM data taken from xtbrestart - - ................................................... - : SETUP : - :.................................................: - : # basis functions 46 : - : # atomic orbitals 46 : - : # shells 30 : - : # electrons 46 : - : max. iterations 250 : - : Hamiltonian GFN2-xTB : - : restarted? true : - : GBSA solvation false : - : PC potential false : - : electronic temp. 300.0000000 K : - : accuracy 1.0000000 : - : -> integral cutoff 0.2500000E+02 : - : -> integral neglect 0.1000000E-07 : - : -> SCF convergence 0.1000000E-05 Eh : - : -> wf. convergence 0.1000000E-03 e : - : Broyden damping 0.4000000 : - ................................................... - - iter E dE RMSdq gap omega full diag - 1 -24.6539210 -0.246539E+02 0.925E-03 12.19 0.0 T - 2 -24.6539210 -0.534087E-08 0.547E-03 12.19 3.9 T - 3 -24.6539210 -0.881244E-09 0.269E-04 12.19 79.3 T - 4 -24.6539210 -0.765695E-09 0.115E-04 12.19 185.8 T - - *** convergence criteria satisfied after 4 iterations *** - - # Occupation Energy/Eh Energy/eV - ------------------------------------------------------------- - 1 2.0000 -0.6385985 -17.3772 - ... ... ... ... - 17 2.0000 -0.4409613 -11.9992 - 18 2.0000 -0.4297505 -11.6941 - 19 2.0000 -0.4271425 -11.6231 - 20 2.0000 -0.4222798 -11.4908 - 21 2.0000 -0.4194985 -11.4151 - 22 2.0000 -0.4154207 -11.3042 - 23 2.0000 -0.4078601 -11.0984 (HOMO) - 24 0.0402681 1.0958 (LUMO) - 25 0.0513706 1.3979 - 26 0.0616092 1.6765 - 27 0.1034358 2.8146 - 28 0.1144934 3.1155 - ... ... ... - 46 0.3571539 9.7187 - ------------------------------------------------------------- - HL-Gap 0.4481282 Eh 12.1942 eV - Fermi-level -0.1837960 Eh -5.0013 eV - - SCC (total) 0 d, 0 h, 0 min, 0.037 sec - SCC setup ... 0 min, 0.000 sec ( 0.292%) - Dispersion ... 0 min, 0.000 sec ( 0.269%) - classical contributions ... 0 min, 0.000 sec ( 0.099%) - integral evaluation ... 0 min, 0.002 sec ( 5.350%) - iterations ... 0 min, 0.024 sec ( 63.821%) - molecular gradient ... 0 min, 0.011 sec ( 29.531%) - printout ... 0 min, 0.000 sec ( 0.609%) - - ::::::::::::::::::::::::::::::::::::::::::::::::::::: - :: SUMMARY :: - ::::::::::::::::::::::::::::::::::::::::::::::::::::: - :: total energy -24.300689883526 Eh :: - :: gradient norm 0.000610109905 Eh/a0 :: - :: HOMO-LUMO gap 12.194188742437 eV :: - ::.................................................:: - :: SCC energy -24.653920984369 Eh :: - :: -> isotropic ES 0.003015688060 Eh :: - :: -> anisotropic ES 0.005944019806 Eh :: - :: -> anisotropic XC 0.013535819349 Eh :: - :: -> dispersion -0.016740998886 Eh :: - :: repulsion energy 0.353145984380 Eh :: - :: add. restraining 0.000000000000 Eh :: - :: total charge 0.000000000000 e :: - ::::::::::::::::::::::::::::::::::::::::::::::::::::: - - -Property printout bound to 'properties.out' - - ------------------------------------------------- - | TOTAL ENERGY -24.300689883526 Eh | - | GRADIENT NORM 0.000610109905 Eh/α | - | HOMO-LUMO GAP 12.194188742437 eV | - ------------------------------------------------- - ------------------------------------------------------------------------- - * finished run on 2022/07/20 at 10:52:01.320 ------------------------------------------------------------------------- - total: - * wall-time: 0 d, 0 h, 0 min, 0.048 sec - * cpu-time: 0 d, 0 h, 0 min, 0.029 sec - * ratio c/w: 0.613 speedup - SCF: - * wall-time: 0 d, 0 h, 0 min, 0.038 sec - * cpu-time: 0 d, 0 h, 0 min, 0.019 sec - * ratio c/w: 0.511 speedup - - -------------------------- -------------------- -FINAL SINGLE POINT ENERGY -24.300689883530 -------------------------- -------------------- - - *** OPTIMIZATION RUN DONE *** - -Timings for individual modules: - -Sum of individual times ... 0.926 sec (= 0.015 min) -Geometry relaxation ... 0.461 sec (= 0.008 min) 49.7 % -XTB module ... 0.466 sec (= 0.008 min) 50.3 % - ****ORCA TERMINATED NORMALLY**** -TOTAL RUN TIME: 0 days 0 hours 0 minutes 1 seconds 387 msec diff --git a/cmmde_gui/molekul/cmmd.xtbrestart b/cmmde_gui/molekul/cmmd.xtbrestart deleted file mode 100644 index dfd62eb..0000000 Binary files a/cmmde_gui/molekul/cmmd.xtbrestart and /dev/null differ diff --git a/cmmde_gui/molekul/cmmd.xyz b/cmmde_gui/molekul/cmmd.xyz deleted file mode 100644 index fc475f5..0000000 --- a/cmmde_gui/molekul/cmmd.xyz +++ /dev/null @@ -1,24 +0,0 @@ -22 -Coordinates from ORCA-job cmmd - C -1.67789262482362 0.11525329869831 0.84776377059116 - C -1.48696869578108 -1.01355209578752 -0.15853701195241 - C -0.08962128164374 -0.76941009503983 -0.73189236960181 - C 1.04829096618154 -1.32626849868764 0.14595842599341 - C 1.67267554494252 -0.12078858357241 0.85001656867164 - C 1.48330738130646 1.01076883814883 -0.15347731629115 - C 0.08684005579747 0.76819612789448 -0.72965504301328 - C -1.05243100784612 1.32264799435766 0.14795651490402 - H -1.14431262086837 -0.11399375088709 1.77026137692973 - H -2.72613042030156 0.28008844485899 1.09592839250909 - H -2.22841592956031 -0.92233820827076 -0.95514782836367 - H -1.58786878660918 -2.00215949404559 0.28786493139880 - H -0.01538998189394 -1.18433834677691 -1.73900299660471 - H 1.79743095555466 -1.80699066458022 -0.48532872804034 - H 0.68582296618717 -2.06941944989369 0.85514056319983 - H 2.72054019275969 -0.28630229679690 1.09931508645209 - H 1.13769483539212 0.10592615728604 1.77232082684411 - H 2.22596209405418 0.92177649029586 -0.94921094504504 - H 1.58353180060076 1.99813590573103 0.29581758406903 - H 0.01417474663286 1.18588579823564 -1.73573690178012 - H -1.80063130399002 1.80502981213503 -0.48319168424581 - H -0.69107888609148 2.06390261669669 0.85967678337543 diff --git a/cmmde_gui/molekul/cmmd_property.txt b/cmmde_gui/molekul/cmmd_property.txt deleted file mode 100644 index 8f1a67f..0000000 --- a/cmmde_gui/molekul/cmmd_property.txt +++ /dev/null @@ -1,6 +0,0 @@ -------------------------------------------------------------- ------------------------ !PROPERTIES! ------------------------ -------------------------------------------------------------- -# ------------------------------------------------------------- ------------------------ !GEOMETRIES! ------------------------ -# ------------------------------------------------------------- diff --git a/cmmde_gui/molekul/cmmd_trj.xyz b/cmmde_gui/molekul/cmmd_trj.xyz deleted file mode 100644 index a8a74dc..0000000 --- a/cmmde_gui/molekul/cmmd_trj.xyz +++ /dev/null @@ -1,192 +0,0 @@ -22 -Coordinates from ORCA-job cmmd E -24.299620455070 - C -1.725240 0.119920 0.813870 - C -1.484880 -1.019420 -0.160120 - C -0.085570 -0.765670 -0.712320 - C 1.044960 -1.324190 0.165240 - C 1.718310 -0.124670 0.817500 - C 1.480690 1.016080 -0.155250 - C 0.082270 0.763840 -0.710460 - C -1.047980 1.320790 0.167740 - H -1.260210 -0.102750 1.781010 - H -2.791150 0.295240 0.986430 - H -2.217220 -0.965940 -0.975640 - H -1.588450 -1.998500 0.316400 - H 0.001250 -1.183270 -1.721800 - H 1.770250 -1.843610 -0.474190 - H 0.699930 -2.046300 0.911040 - H 2.784520 -0.299540 0.991200 - H 1.251920 0.094270 1.784860 - H 2.214410 0.963270 -0.969600 - H 1.584150 1.994690 0.322370 - H -0.003520 1.183550 -1.719180 - H -1.770860 1.845420 -0.469780 - H -0.702050 2.038840 0.917520 -22 -Coordinates from ORCA-job cmmd E -24.300403307080 - C -1.709132 0.115048 0.826880 - C -1.487578 -1.020249 -0.164171 - C -0.087098 -0.768140 -0.722859 - C 1.044630 -1.326248 0.159829 - C 1.702747 -0.120052 0.829946 - C 1.483786 1.017132 -0.159357 - C 0.084088 0.766620 -0.720867 - C -1.048130 1.322791 0.162264 - H -1.220711 -0.112775 1.776421 - H -2.767293 0.286107 1.027865 - H -2.223486 -0.956290 -0.969999 - H -1.586266 -2.001512 0.300410 - H -0.002435 -1.182897 -1.730211 - H 1.776008 -1.841904 -0.467851 - H 0.685755 -2.046335 0.894657 - H 2.760757 -0.291127 1.032519 - H 1.212674 0.104640 1.779268 - H 2.221057 0.953970 -0.964009 - H 1.582348 1.997725 0.306717 - H 0.000571 1.183628 -1.727369 - H -1.777706 1.842783 -0.463950 - H -0.689056 2.039136 0.900706 -22 -Coordinates from ORCA-job cmmd E -24.300625110610 - C -1.688892 0.110555 0.838929 - C -1.487880 -1.018290 -0.167108 - C -0.088001 -0.769291 -0.731798 - C 1.043682 -1.325583 0.154806 - C 1.683125 -0.115834 0.841502 - C 1.484275 1.015358 -0.162300 - C 0.085172 0.767987 -0.729671 - C -1.047503 1.322045 0.157119 - H -1.173838 -0.122387 1.770474 - H -2.740485 0.277951 1.068830 - H -2.227954 -0.939663 -0.965143 - H -1.583761 -2.004133 0.285749 - H -0.005328 -1.182022 -1.738588 - H 1.784243 -1.833370 -0.464143 - H 0.671687 -2.047435 0.879948 - 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C -1.679506 0.109965 0.845350 - C -1.487907 -1.014891 -0.165490 - C -0.088461 -0.769531 -0.732743 - C 1.045298 -1.324031 0.152235 - C 1.674171 -0.115440 0.847637 - C 1.484310 1.012056 -0.160594 - C 0.085683 0.768292 -0.730515 - C -1.049284 1.320426 0.154403 - H -1.149225 -0.125125 1.768088 - H -2.728516 0.275701 1.090181 - H -2.228031 -0.922067 -0.962812 - H -1.588094 -2.005009 0.278512 - H -0.008091 -1.182838 -1.740143 - H 1.792681 -1.818304 -0.469956 - H 0.673286 -2.055248 0.869460 - H 2.722660 -0.281771 1.094218 - H 1.141890 0.117227 1.769860 - H 2.225618 0.921062 -0.957034 - H 1.583975 2.001035 0.286042 - H 0.006702 1.184357 -1.736891 - H -1.795546 1.816846 -0.467384 - H -0.678084 2.049339 0.874415 -22 -Coordinates from ORCA-job cmmd E -24.300683906960 - C -1.679004 0.111083 0.846262 - C -1.487774 -1.014271 -0.163796 - C -0.088697 -0.769539 -0.732111 - C 1.046183 -1.324330 0.151061 - C 1.673727 -0.116588 0.848520 - C 1.484164 1.011456 -0.158851 - C 0.085921 0.768309 -0.729871 - C -1.050218 1.320713 0.153178 - H -1.147302 -0.123035 1.768607 - H -2.727718 0.276560 1.092502 - H -2.227597 -0.919980 -0.961478 - H -1.589297 -2.004506 0.279483 - H -0.009687 -1.183453 -1.739420 - H 1.794361 -1.814113 -0.474068 - H 0.677052 -2.059360 0.865783 - H 2.721959 -0.282692 1.096332 - H 1.140182 0.115087 1.770437 - H 2.225163 0.919161 -0.955679 - H 1.585116 2.000505 0.287191 - H 0.008358 1.185007 -1.736149 - H -1.797349 1.812418 -0.471664 - H -0.682013 2.053620 0.870572 -22 -Coordinates from ORCA-job cmmd E -24.300687361530 - C -1.678599 0.112925 0.847033 - C -1.487456 -1.013868 -0.161409 - C -0.089093 -0.769496 -0.731792 - C 1.047194 -1.325156 0.148943 - C 1.673355 -0.118447 0.849285 - C 1.483824 1.011070 -0.156406 - C 0.086316 0.768274 -0.729552 - C -1.051283 1.321534 0.151000 - H -1.146019 -0.119120 1.769453 - H -2.727060 0.278101 1.094226 - H -2.227681 -0.920293 -0.958895 - H -1.589279 -2.003498 0.282769 - H -0.012172 -1.184023 -1.738944 - H 1.795860 -1.810369 -0.479379 - H 0.681533 -2.064271 0.860927 - H 2.721389 -0.284278 1.097826 - H 1.139154 0.111110 1.771394 - H 2.225235 0.919623 -0.953037 - H 1.585027 1.999483 0.290618 - H 0.010904 1.185580 -1.735672 - H -1.798966 1.808511 -0.477121 - H -0.686652 2.058658 0.865573 -22 -Coordinates from ORCA-job cmmd E -24.300689883530 - C -1.677893 0.115253 0.847764 - C -1.486969 -1.013552 -0.158537 - C -0.089621 -0.769410 -0.731892 - C 1.048291 -1.326268 0.145958 - C 1.672676 -0.120789 0.850017 - C 1.483307 1.010769 -0.153477 - C 0.086840 0.768196 -0.729655 - C -1.052431 1.322648 0.147957 - H -1.144313 -0.113994 1.770261 - H -2.726130 0.280088 1.095928 - H -2.228416 -0.922338 -0.955148 - H -1.587869 -2.002159 0.287865 - H -0.015390 -1.184338 -1.739003 - H 1.797431 -1.806991 -0.485329 - H 0.685823 -2.069419 0.855141 - H 2.720540 -0.286302 1.099315 - H 1.137695 0.105926 1.772321 - H 2.225962 0.921776 -0.949211 - H 1.583532 1.998136 0.295818 - H 0.014175 1.185886 -1.735737 - H -1.800631 1.805030 -0.483192 - H -0.691079 2.063903 0.859677 diff --git a/cmmde_gui/molekul/geom.smi b/cmmde_gui/molekul/geom.smi deleted file mode 100644 index 001fdbe..0000000 --- a/cmmde_gui/molekul/geom.smi +++ /dev/null @@ -1 +0,0 @@ -C2CC1CCCC1C2 diff --git a/cmmde_gui/molekul/geom.xyz b/cmmde_gui/molekul/geom.xyz deleted file mode 100644 index 709d505..0000000 --- a/cmmde_gui/molekul/geom.xyz +++ /dev/null @@ -1,24 +0,0 @@ -22 - -C -1.72524 0.11992 0.81387 -C -1.48488 -1.01942 -0.16012 -C -0.08557 -0.76567 -0.71232 -C 1.04496 -1.32419 0.16524 -C 1.71831 -0.12467 0.81750 -C 1.48069 1.01608 -0.15525 -C 0.08227 0.76384 -0.71046 -C -1.04798 1.32079 0.16774 -H -1.26021 -0.10275 1.78101 -H -2.79115 0.29524 0.98643 -H -2.21722 -0.96594 -0.97564 -H -1.58845 -1.99850 0.31640 -H 0.00125 -1.18327 -1.72180 -H 1.77025 -1.84361 -0.47419 -H 0.69993 -2.04630 0.91104 -H 2.78452 -0.29954 0.99120 -H 1.25192 0.09427 1.78486 -H 2.21441 0.96327 -0.96960 -H 1.58415 1.99469 0.32237 -H -0.00352 1.18355 -1.71918 -H -1.77086 1.84542 -0.46978 -H -0.70205 2.03884 0.91752 diff --git a/cmmde_gui/molekul/run.sh b/cmmde_gui/molekul/run.sh deleted file mode 100644 index f72e163..0000000 --- a/cmmde_gui/molekul/run.sh +++ /dev/null @@ -1,10 +0,0 @@ -#!/bin/bash -#SBATCH --nodes=1 -#SBATCH --ntasks=1 -#SBATCH --cpus-per-task=1 -#SBATCH --time=168:0:0 -export LD_LIBRARY_PATH=/home/adit/opt/openmpi411/lib:$LD_LIBRARY_PATH -export PATH=/home/adit/opt/openmpi411/bin:$PATH -export OMP_NUM_THREADS=1 -cd $PWD -$ORCA_COMMAND cmmd.in > cmmd.out --oversubscribe diff --git a/cmmde_gui/molekul/run_babel.sh b/cmmde_gui/molekul/run_babel.sh deleted file mode 100644 index 0d5d00e..0000000 --- a/cmmde_gui/molekul/run_babel.sh +++ /dev/null @@ -1,8 +0,0 @@ -#!/bin/bash -#SBATCH --nodes=1 -#SBATCH --ntasks=1 -#SBATCH --cpus-per-task=1 -#SBATCH --time=168:0:0 -export OMP_NUM_THREADS=1 -cd $PWD -obabel geom.smi -O geom.xyz --gen3d diff --git a/cmmde_gui/molekul/slurm-2879.out b/cmmde_gui/molekul/slurm-2879.out deleted file mode 100644 index b7d75ac..0000000 --- a/cmmde_gui/molekul/slurm-2879.out +++ /dev/null @@ -1 +0,0 @@ -1 molecule converted diff --git a/cmmde_gui/molekul/slurm-2880.out b/cmmde_gui/molekul/slurm-2880.out deleted file mode 100644 index e69de29..0000000 diff --git a/cmmde_gui/test/.xtboptok b/cmmde_gui/test/.xtboptok deleted file mode 100644 index e69de29..0000000 diff --git a/lib/__pycache__/cmmde_gen2poscar.cpython-39.pyc b/lib/__pycache__/cmmde_gen2poscar.cpython-39.pyc index 9483fbc..d1ac38d 100644 Binary files a/lib/__pycache__/cmmde_gen2poscar.cpython-39.pyc and b/lib/__pycache__/cmmde_gen2poscar.cpython-39.pyc differ