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Opened 10 months ago
Last modified 9 months ago
#16574 assigned defect
ORCA/TDDFT output: could not convert string to float
| Reported by: | Owned by: | Tony Schaefer | |
|---|---|---|---|
| Priority: | normal | Milestone: | |
| Component: | Third Party | Version: | |
| Keywords: | Cc: | ||
| Blocked By: | Blocking: | ||
| Notify when closed: | Platform: | all | |
| Project: | ChimeraX |
Description
The following bug report has been submitted:
Platform: Windows-10-10.0.19045
ChimeraX Version: 1.9 (2024-12-11 19:11:19 UTC)
Description
opened a TDDFT output file made by orca and loaded it as an orca output file after freshly installing chimeraX and seqcrow.
Log:
Startup Messages
---
note | available bundle cache has not been initialized yet
You can double click a model's Name or ID in the model panel to edit those
fields
UCSF ChimeraX version: 1.9 (2024-12-11)
© 2016-2024 Regents of the University of California. All rights reserved.
How to cite UCSF ChimeraX
> open C:/Users/w62d765/OneDrive/Desktop/LemonLab/Zn-
> Complex/TDDFT_XRD_results/TDDFT_from_XRD_no_opt/TDDFT/msu_cl4_TDDFT_from_XRD/msu_cl4_TDDFT_from_XRD_2689658.out
Unrecognized file suffix '.out'
> open C:/Users/w62d765/OneDrive/Desktop/LemonLab/Zn-
> Complex/TDDFT_XRD_results/TDDFT_from_XRD_no_opt/TDDFT/msu_cl4_TDDFT_from_XRD/msu_cl4_TDDFT_from_XRD_2689658.out
Unrecognized file suffix '.out'
> toolshed show
Downloading bundle SEQCROW-1.8.16-py3-none-any.whl
Installed SEQCROW (1.8.16)
> open C:/Users/w62d765/OneDrive/Desktop/LemonLab/Zn-
> Complex/TDDFT_XRD_results/TDDFT_from_XRD_no_opt/TDDFT/msu_cl4_TDDFT_from_XRD/msu_cl4_TDDFT_from_XRD_2689658.out
Summary of feedback from opening
C:/Users/w62d765/OneDrive/Desktop/LemonLab/Zn-
Complex/TDDFT_XRD_results/TDDFT_from_XRD_no_opt/TDDFT/msu_cl4_TDDFT_from_XRD/msu_cl4_TDDFT_from_XRD_2689658.out
---
error | unable to open msu_cl4_TDDFT_from_XRD_2689658.out as a ORCA output file
warnings | WARNING AaronTools.fileIO.FileReader.read_orca_out
an error occured while reading the ORCA output file
WARNING AaronTools.fileIO.FileReader.read_orca_out
an error occured while reading the ORCA output file
WARNING AaronTools.fileIO.FileReader.read_orca_out
last line read: *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR ***
WARNING AaronTools.fileIO.FileReader.read_orca_out
an error occured while reading the ORCA output file
WARNING AaronTools.fileIO.FileReader.read_orca_out
last line read: *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR ***
WARNING AaronTools.fileIO.FileReader.read_orca_out
the following data has been read: error, multiplicity, charge, n_basis,
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,
Mayer's total valence, Mayer's bonded valence, Mayer's free valence
WARNING AaronTools.fileIO.FileReader.read_orca_out
an error occured while reading the ORCA output file
WARNING AaronTools.fileIO.FileReader.read_orca_out
last line read: *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR ***
WARNING AaronTools.fileIO.FileReader.read_orca_out
the following data has been read: error, multiplicity, charge, n_basis,
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,
Mayer's total valence, Mayer's bonded valence, Mayer's free valence
WARNING AaronTools.fileIO.FileReader.read_orca_out
INPUT FILE
================================================================================
NAME = msu_cl4_TDDFT_from_XRD.inp
| 1> !UKS B3LYP RIJCOSX def2-TZVP veryTightSCF verySlowConv cpcm(CH2Cl2)
grid6 finalgrid7
| 2>
| 3> # ISS zinc dipyran ground state optimization
| 4>
| 5> %pal nprocs 8 end
| 6>
| 7> %maxcore 8000
| 8>
| 9> %scf
| 10> MaxIter 1500 # Here setting MaxIter to a very high number.
Intended for systems that require sometimes 1000 iterations before
converging (very rare).
| 11> DIISMaxEq 15 # Default value is 5. A value of 15-40 necessary for
difficult systems.
| 12> directresetfreq 1 # Default value is 15. A value of 1 (very expensive)
is sometimes required. A value between 1 and 15 may be more
cost-effective.
| 13> end
| 14>
| 15> %tddft
| 16> nroots 100
| 17> maxdim 5
| 18> end
| 19>
| 20> * xyz 0 1
| 21> Zn 10.87500 16.31200 4.85200
| 22> O 9.89800 8.23000 8.13100
| 23> O 13.94700 9.84700 5.20400
| 24> N 11.39200 14.71200 3.79500
| 25> N 12.62000 16.37100 5.81800
| 26> N 14.13600 11.92300 6.12000
| 27> H 13.82800 12.43800 6.76400
| 28> C 12.62900 14.06000 3.85800
| 29> C 13.68200 14.43000 4.69600
| 30> C 13.68900 15.49100 5.60700
| 31> C 11.00700 9.03300 8.19900
| 32> C 11.35300 9.45700 9.48500
| 33> H 10.82100 9.20500 10.23100
| 34> C 12.46400 10.24100 9.66300
| 35> H 12.71700 10.50100 10.54100
| 36> C 13.22700 10.66100 8.57700
| 37> H 13.97600 11.23100 8.70800
| 38> C 12.88100 10.23900 7.30200
| 39> C 11.77500 9.40400 7.10400
| 40> H 11.55400 9.09500 6.23300
| 41> C 9.63700 7.57900 6.90700
| 42> H 9.42400 8.24500 6.22100
| 43> H 8.87900 6.96800 7.01600
| 44> H 10.42900 7.07000 6.63200
| 45> C 13.69400 10.63400 6.10500
| 46> C 15.12900 12.41900 5.24100
| 47> C 16.32400 11.70100 5.09000
| 48> H 16.43900 10.87800 5.54900
| 49> C 17.33000 12.17800 4.28200
| 50> H 18.13300 11.68100 4.18000
| 51> C 17.17300 13.38800 3.61600
| 52> H 17.86500 13.71900 3.05600
| 53> C 15.99800 14.10900 3.77600
| 54> H 15.90000 14.94300 3.33200
| 55> C 14.95700 13.63300 4.57700
| 56> C 13.02500 17.22700 6.76100
| 57> H 12.49500 17.94200 7.09300
| 58> C 14.33000 16.94200 7.20500
| 59> H 14.82200 17.41500 7.86600
| 60> C 14.75200 15.84500 6.49100
| 61> H 15.59000 15.40600 6.57200
| 62> C 12.63000 12.98900 2.92000
| 63> H 13.33800 12.37700 2.75500
| 64> C 11.39900 13.01800 2.29800
| 65> H 11.09800 12.43300 1.61300
| 66> C 10.67500 14.07400 2.86900
| 67> H 9.78600 14.30600 2.62700
| 68> O 11.85200 24.39300 8.13100
| 69> O 7.80200 22.77700 5.20400
| 70> N 10.35700 17.91200 3.79500
| 71> N 9.12900 16.25200 5.81800
| 72> N 7.61400 20.70000 6.12000
| 73> H 7.92100 20.18500 6.76400
| 74> C 9.12000 18.56300 3.85800
| 75> C 8.06700 18.19400 4.69600
| 76> C 8.06000 17.13200 5.60700
| 77> C 10.74200 23.59100 8.19900
| 78> C 10.39700 23.16700 9.48500
| 79> H 10.92800 23.41900 10.23100
| 80> C 9.28500 22.38300 9.66300
| 81> H 9.03200 22.12300 10.54100
| 82> C 8.52200 21.96200 8.57700
| 83> H 7.77300 21.39300 8.70800
| 84> C 8.86900 22.38400 7.30200
| 85> C 9.97400 23.22000 7.10400
| 86> H 10.19600 23.52800 6.23300
| 87> C 12.11200 25.04500 6.90700
| 88> H 12.32600 24.37800 6.22100
| 89> H 12.87100 25.65600 7.01600
| 90> H 11.32000 25.55400 6.63200
| 91> C 8.05600 21.99000 6.10500
| 92> C 6.62000 20.20500 5.24100
| 93> C 5.42600 20.92300 5.09000
| 94> H 5.31000 21.74600 5.54900
| 95> C 4.41900 20.44500 4.28200
| 96> H 3.61600 20.94300 4.18000
| 97> C 4.57600 19.23600 3.61600
| 98> H 3.88400 18.90500 3.05600
| 99> C 5.75100 18.51400 3.77600
|100> H 5.84900 17.68100 3.33200
|101> C 6.79200 18.99100 4.57700
|102> C 8.72400 15.39700 6.76100
|103> H 9.25400 14.68200 7.09300
|104> C 7.41900 15.68100 7.20500
|105> H 6.92700 15.20900 7.86600
|106> C 6.99800 16.77900 6.49100
|107> H 6.15900 17.21800 6.57200
|108> C 9.11900 19.63500 2.92000
|109> H 8.41100 20.24700 2.75500
|110> C 10.35000 19.60600 2.29800
|111> H 10.65100 20.19100 1.61300
|112> C 11.07400 18.55000 2.86900
|113> H 11.96300 18.31800 2.62700
|114> *
|115>
WARNING AaronTools.fileIO.FileReader.read_orca_out
an error occured while reading the ORCA output file
WARNING AaronTools.fileIO.FileReader.read_orca_out
last line read: *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR ***
WARNING AaronTools.fileIO.FileReader.read_orca_out
the following data has been read: error, multiplicity, charge, n_basis,
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,
Mayer's total valence, Mayer's bonded valence, Mayer's free valence
WARNING AaronTools.fileIO.FileReader.read_orca_out
INPUT FILE
================================================================================
NAME = msu_cl4_TDDFT_from_XRD.inp
| 1> !UKS B3LYP RIJCOSX def2-TZVP veryTightSCF verySlowConv cpcm(CH2Cl2)
grid6 finalgrid7
| 2>
| 3> # ISS zinc dipyran ground state optimization
| 4>
| 5> %pal nprocs 8 end
| 6>
| 7> %maxcore 8000
| 8>
| 9> %scf
| 10> MaxIter 1500 # Here setting MaxIter to a very high number.
Intended for systems that require sometimes 1000 iterations before
converging (very rare).
| 11> DIISMaxEq 15 # Default value is 5. A value of 15-40 necessary for
difficult systems.
| 12> directresetfreq 1 # Default value is 15. A value of 1 (very expensive)
is sometimes required. A value between 1 and 15 may be more
cost-effective.
| 13> end
| 14>
| 15> %tddft
| 16> nroots 100
| 17> maxdim 5
| 18> end
| 19>
| 20> * xyz 0 1
| 21> Zn 10.87500 16.31200 4.85200
| 22> O 9.89800 8.23000 8.13100
| 23> O 13.94700 9.84700 5.20400
| 24> N 11.39200 14.71200 3.79500
| 25> N 12.62000 16.37100 5.81800
| 26> N 14.13600 11.92300 6.12000
| 27> H 13.82800 12.43800 6.76400
| 28> C 12.62900 14.06000 3.85800
| 29> C 13.68200 14.43000 4.69600
| 30> C 13.68900 15.49100 5.60700
| 31> C 11.00700 9.03300 8.19900
| 32> C 11.35300 9.45700 9.48500
| 33> H 10.82100 9.20500 10.23100
| 34> C 12.46400 10.24100 9.66300
| 35> H 12.71700 10.50100 10.54100
| 36> C 13.22700 10.66100 8.57700
| 37> H 13.97600 11.23100 8.70800
| 38> C 12.88100 10.23900 7.30200
| 39> C 11.77500 9.40400 7.10400
| 40> H 11.55400 9.09500 6.23300
| 41> C 9.63700 7.57900 6.90700
| 42> H 9.42400 8.24500 6.22100
| 43> H 8.87900 6.96800 7.01600
| 44> H 10.42900 7.07000 6.63200
| 45> C 13.69400 10.63400 6.10500
| 46> C 15.12900 12.41900 5.24100
| 47> C 16.32400 11.70100 5.09000
| 48> H 16.43900 10.87800 5.54900
| 49> C 17.33000 12.17800 4.28200
| 50> H 18.13300 11.68100 4.18000
| 51> C 17.17300 13.38800 3.61600
| 52> H 17.86500 13.71900 3.05600
| 53> C 15.99800 14.10900 3.77600
| 54> H 15.90000 14.94300 3.33200
| 55> C 14.95700 13.63300 4.57700
| 56> C 13.02500 17.22700 6.76100
| 57> H 12.49500 17.94200 7.09300
| 58> C 14.33000 16.94200 7.20500
| 59> H 14.82200 17.41500 7.86600
| 60> C 14.75200 15.84500 6.49100
| 61> H 15.59000 15.40600 6.57200
| 62> C 12.63000 12.98900 2.92000
| 63> H 13.33800 12.37700 2.75500
| 64> C 11.39900 13.01800 2.29800
| 65> H 11.09800 12.43300 1.61300
| 66> C 10.67500 14.07400 2.86900
| 67> H 9.78600 14.30600 2.62700
| 68> O 11.85200 24.39300 8.13100
| 69> O 7.80200 22.77700 5.20400
| 70> N 10.35700 17.91200 3.79500
| 71> N 9.12900 16.25200 5.81800
| 72> N 7.61400 20.70000 6.12000
| 73> H 7.92100 20.18500 6.76400
| 74> C 9.12000 18.56300 3.85800
| 75> C 8.06700 18.19400 4.69600
| 76> C 8.06000 17.13200 5.60700
| 77> C 10.74200 23.59100 8.19900
| 78> C 10.39700 23.16700 9.48500
| 79> H 10.92800 23.41900 10.23100
| 80> C 9.28500 22.38300 9.66300
| 81> H 9.03200 22.12300 10.54100
| 82> C 8.52200 21.96200 8.57700
| 83> H 7.77300 21.39300 8.70800
| 84> C 8.86900 22.38400 7.30200
| 85> C 9.97400 23.22000 7.10400
| 86> H 10.19600 23.52800 6.23300
| 87> C 12.11200 25.04500 6.90700
| 88> H 12.32600 24.37800 6.22100
| 89> H 12.87100 25.65600 7.01600
| 90> H 11.32000 25.55400 6.63200
| 91> C 8.05600 21.99000 6.10500
| 92> C 6.62000 20.20500 5.24100
| 93> C 5.42600 20.92300 5.09000
| 94> H 5.31000 21.74600 5.54900
| 95> C 4.41900 20.44500 4.28200
| 96> H 3.61600 20.94300 4.18000
| 97> C 4.57600 19.23600 3.61600
| 98> H 3.88400 18.90500 3.05600
| 99> C 5.75100 18.51400 3.77600
|100> H 5.84900 17.68100 3.33200
|101> C 6.79200 18.99100 4.57700
|102> C 8.72400 15.39700 6.76100
|103> H 9.25400 14.68200 7.09300
|104> C 7.41900 15.68100 7.20500
|105> H 6.92700 15.20900 7.86600
|106> C 6.99800 16.77900 6.49100
|107> H 6.15900 17.21800 6.57200
|108> C 9.11900 19.63500 2.92000
|109> H 8.41100 20.24700 2.75500
|110> C 10.35000 19.60600 2.29800
|111> H 10.65100 20.19100 1.61300
|112> C 11.07400 18.55000 2.86900
|113> H 11.96300 18.31800 2.62700
|114> *
|115>
WARNING AaronTools.fileIO.FileReader.read_orca_out
the following data has been read: error, multiplicity, charge, n_basis,
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,
Mayer's total valence, Mayer's bonded valence, Mayer's free valence
Traceback (most recent call last):
File "C:\Users\w62d765\AppData\Local\Programs\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\open_command\dialog.py", line 334, in _qt_safe
run(session, "open " + " ".join([FileNameArg.unparse(p) for p in paths]) + (""
File "C:\Users\w62d765\AppData\Local\Programs\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\core\commands\run.py", line 49, in run
results = command.run(text, log=log, return_json=return_json)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\Users\w62d765\AppData\Local\Programs\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\core\commands\cli.py", line 3213, in run
result = ci.function(session, **kw_args)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\Users\w62d765\AppData\Local\Programs\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\open_command\cmd.py", line 132, in cmd_open
models = Command(session, registry=registry).run(provider_cmd_text,
log=log)[0]
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\Users\w62d765\AppData\Local\Programs\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\core\commands\cli.py", line 3213, in run
result = ci.function(session, **kw_args)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\Users\w62d765\AppData\Local\Programs\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\open_command\cmd.py", line 215, in provider_open
models, status = collated_open(session, None, [data], data_format,
_add_models,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\Users\w62d765\AppData\Local\Programs\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\open_command\cmd.py", line 526, in collated_open
return remember_data_format()
^^^^^^^^^^^^^^^^^^^^^^
File "C:\Users\w62d765\AppData\Local\Programs\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\open_command\cmd.py", line 497, in remember_data_format
models, status = func(*func_args, **func_kw)
^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\SEQCROW\\__init__.py", line 596, in open
return open_aarontools(
^^^^^^^^^^^^^^^^
File "C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\SEQCROW\io.py", line 46, in open_aarontools
raise e
File "C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\SEQCROW\io.py", line 33, in open_aarontools
fr = FileReader(
^^^^^^^^^^^
File "C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py", line 1629, in __init__
self.read_orca_out(f, get_all, just_geom, log=None)
File "C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py", line 3189, in read_orca_out
raise e
File "C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py", line 3031, in read_orca_out
self.other["uv_vis"] = ValenceExcitations(s, orca_version=orca_version,
style="orca")
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\spectra.py", line 1423, in __init__
super().__init__(*args, **kwargs)
File "C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\spectra.py", line 78, in __init__
self.parse_orca_lines(lines, *args, **kwargs)
File "C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\spectra.py", line 1704, in parse_orca_lines
corr.append(float(info[-1]))
^^^^^^^^^^^^^^^
ValueError: could not convert string to float: 'ECI+SHIFT(eV)'
ValueError: could not convert string to float: 'ECI+SHIFT(eV)'
File "C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\spectra.py", line 1704, in parse_orca_lines
corr.append(float(info[-1]))
^^^^^^^^^^^^^^^
See log for complete Python traceback.
> ui tool show "UV/Vis Spectrum"
> open C:/Users/w62d765/OneDrive/Desktop/LemonLab/Zn-
> Complex/TDDFT_XRD_results/TDDFT_from_XRD_no_opt/TDDFT/msu_cl4_TDDFT_from_XRD/msu_cl4_TDDFT_from_XRD_2689658.out
Summary of feedback from opening
C:/Users/w62d765/OneDrive/Desktop/LemonLab/Zn-
Complex/TDDFT_XRD_results/TDDFT_from_XRD_no_opt/TDDFT/msu_cl4_TDDFT_from_XRD/msu_cl4_TDDFT_from_XRD_2689658.out
---
error | unable to open msu_cl4_TDDFT_from_XRD_2689658.out as a ORCA output file
warnings | WARNING AaronTools.fileIO.FileReader.read_orca_out
an error occured while reading the ORCA output file
WARNING AaronTools.fileIO.FileReader.read_orca_out
last line read: *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR ***
WARNING AaronTools.fileIO.FileReader.read_orca_out
the following data has been read: error, multiplicity, charge, n_basis,
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,
Mayer's total valence, Mayer's bonded valence, Mayer's free valence
WARNING AaronTools.fileIO.FileReader.read_orca_out
INPUT FILE
================================================================================
NAME = msu_cl4_TDDFT_from_XRD.inp
| 1> !UKS B3LYP RIJCOSX def2-TZVP veryTightSCF verySlowConv cpcm(CH2Cl2)
grid6 finalgrid7
| 2>
| 3> # ISS zinc dipyran ground state optimization
| 4>
| 5> %pal nprocs 8 end
| 6>
| 7> %maxcore 8000
| 8>
| 9> %scf
| 10> MaxIter 1500 # Here setting MaxIter to a very high number.
Intended for systems that require sometimes 1000 iterations before
converging (very rare).
| 11> DIISMaxEq 15 # Default value is 5. A value of 15-40 necessary for
difficult systems.
| 12> directresetfreq 1 # Default value is 15. A value of 1 (very expensive)
is sometimes required. A value between 1 and 15 may be more
cost-effective.
| 13> end
| 14>
| 15> %tddft
| 16> nroots 100
| 17> maxdim 5
| 18> end
| 19>
| 20> * xyz 0 1
| 21> Zn 10.87500 16.31200 4.85200
| 22> O 9.89800 8.23000 8.13100
| 23> O 13.94700 9.84700 5.20400
| 24> N 11.39200 14.71200 3.79500
| 25> N 12.62000 16.37100 5.81800
| 26> N 14.13600 11.92300 6.12000
| 27> H 13.82800 12.43800 6.76400
| 28> C 12.62900 14.06000 3.85800
| 29> C 13.68200 14.43000 4.69600
| 30> C 13.68900 15.49100 5.60700
| 31> C 11.00700 9.03300 8.19900
| 32> C 11.35300 9.45700 9.48500
| 33> H 10.82100 9.20500 10.23100
| 34> C 12.46400 10.24100 9.66300
| 35> H 12.71700 10.50100 10.54100
| 36> C 13.22700 10.66100 8.57700
| 37> H 13.97600 11.23100 8.70800
| 38> C 12.88100 10.23900 7.30200
| 39> C 11.77500 9.40400 7.10400
| 40> H 11.55400 9.09500 6.23300
| 41> C 9.63700 7.57900 6.90700
| 42> H 9.42400 8.24500 6.22100
| 43> H 8.87900 6.96800 7.01600
| 44> H 10.42900 7.07000 6.63200
| 45> C 13.69400 10.63400 6.10500
| 46> C 15.12900 12.41900 5.24100
| 47> C 16.32400 11.70100 5.09000
| 48> H 16.43900 10.87800 5.54900
| 49> C 17.33000 12.17800 4.28200
| 50> H 18.13300 11.68100 4.18000
| 51> C 17.17300 13.38800 3.61600
| 52> H 17.86500 13.71900 3.05600
| 53> C 15.99800 14.10900 3.77600
| 54> H 15.90000 14.94300 3.33200
| 55> C 14.95700 13.63300 4.57700
| 56> C 13.02500 17.22700 6.76100
| 57> H 12.49500 17.94200 7.09300
| 58> C 14.33000 16.94200 7.20500
| 59> H 14.82200 17.41500 7.86600
| 60> C 14.75200 15.84500 6.49100
| 61> H 15.59000 15.40600 6.57200
| 62> C 12.63000 12.98900 2.92000
| 63> H 13.33800 12.37700 2.75500
| 64> C 11.39900 13.01800 2.29800
| 65> H 11.09800 12.43300 1.61300
| 66> C 10.67500 14.07400 2.86900
| 67> H 9.78600 14.30600 2.62700
| 68> O 11.85200 24.39300 8.13100
| 69> O 7.80200 22.77700 5.20400
| 70> N 10.35700 17.91200 3.79500
| 71> N 9.12900 16.25200 5.81800
| 72> N 7.61400 20.70000 6.12000
| 73> H 7.92100 20.18500 6.76400
| 74> C 9.12000 18.56300 3.85800
| 75> C 8.06700 18.19400 4.69600
| 76> C 8.06000 17.13200 5.60700
| 77> C 10.74200 23.59100 8.19900
| 78> C 10.39700 23.16700 9.48500
| 79> H 10.92800 23.41900 10.23100
| 80> C 9.28500 22.38300 9.66300
| 81> H 9.03200 22.12300 10.54100
| 82> C 8.52200 21.96200 8.57700
| 83> H 7.77300 21.39300 8.70800
| 84> C 8.86900 22.38400 7.30200
| 85> C 9.97400 23.22000 7.10400
| 86> H 10.19600 23.52800 6.23300
| 87> C 12.11200 25.04500 6.90700
| 88> H 12.32600 24.37800 6.22100
| 89> H 12.87100 25.65600 7.01600
| 90> H 11.32000 25.55400 6.63200
| 91> C 8.05600 21.99000 6.10500
| 92> C 6.62000 20.20500 5.24100
| 93> C 5.42600 20.92300 5.09000
| 94> H 5.31000 21.74600 5.54900
| 95> C 4.41900 20.44500 4.28200
| 96> H 3.61600 20.94300 4.18000
| 97> C 4.57600 19.23600 3.61600
| 98> H 3.88400 18.90500 3.05600
| 99> C 5.75100 18.51400 3.77600
|100> H 5.84900 17.68100 3.33200
|101> C 6.79200 18.99100 4.57700
|102> C 8.72400 15.39700 6.76100
|103> H 9.25400 14.68200 7.09300
|104> C 7.41900 15.68100 7.20500
|105> H 6.92700 15.20900 7.86600
|106> C 6.99800 16.77900 6.49100
|107> H 6.15900 17.21800 6.57200
|108> C 9.11900 19.63500 2.92000
|109> H 8.41100 20.24700 2.75500
|110> C 10.35000 19.60600 2.29800
|111> H 10.65100 20.19100 1.61300
|112> C 11.07400 18.55000 2.86900
|113> H 11.96300 18.31800 2.62700
|114> *
|115>
WARNING AaronTools.fileIO.FileReader.read_orca_out
the following data has been read: error, multiplicity, charge, n_basis,
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,
Mayer's total valence, Mayer's bonded valence, Mayer's free valence
WARNING AaronTools.fileIO.FileReader.read_orca_out
an error occured while reading the ORCA output file
WARNING AaronTools.fileIO.FileReader.read_orca_out
an error occured while reading the ORCA output file
WARNING AaronTools.fileIO.FileReader.read_orca_out
last line read: *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR ***
WARNING AaronTools.fileIO.FileReader.read_orca_out
the following data has been read: error, multiplicity, charge, n_basis,
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,
Mayer's total valence, Mayer's bonded valence, Mayer's free valence
WARNING AaronTools.fileIO.FileReader.read_orca_out
INPUT FILE
================================================================================
NAME = msu_cl4_TDDFT_from_XRD.inp
| 1> !UKS B3LYP RIJCOSX def2-TZVP veryTightSCF verySlowConv cpcm(CH2Cl2)
grid6 finalgrid7
| 2>
| 3> # ISS zinc dipyran ground state optimization
| 4>
| 5> %pal nprocs 8 end
| 6>
| 7> %maxcore 8000
| 8>
| 9> %scf
| 10> MaxIter 1500 # Here setting MaxIter to a very high number.
Intended for systems that require sometimes 1000 iterations before
converging (very rare).
| 11> DIISMaxEq 15 # Default value is 5. A value of 15-40 necessary for
difficult systems.
| 12> directresetfreq 1 # Default value is 15. A value of 1 (very expensive)
is sometimes required. A value between 1 and 15 may be more
cost-effective.
| 13> end
| 14>
| 15> %tddft
| 16> nroots 100
| 17> maxdim 5
| 18> end
| 19>
| 20> * xyz 0 1
| 21> Zn 10.87500 16.31200 4.85200
| 22> O 9.89800 8.23000 8.13100
| 23> O 13.94700 9.84700 5.20400
| 24> N 11.39200 14.71200 3.79500
| 25> N 12.62000 16.37100 5.81800
| 26> N 14.13600 11.92300 6.12000
| 27> H 13.82800 12.43800 6.76400
| 28> C 12.62900 14.06000 3.85800
| 29> C 13.68200 14.43000 4.69600
| 30> C 13.68900 15.49100 5.60700
| 31> C 11.00700 9.03300 8.19900
| 32> C 11.35300 9.45700 9.48500
| 33> H 10.82100 9.20500 10.23100
| 34> C 12.46400 10.24100 9.66300
| 35> H 12.71700 10.50100 10.54100
| 36> C 13.22700 10.66100 8.57700
| 37> H 13.97600 11.23100 8.70800
| 38> C 12.88100 10.23900 7.30200
| 39> C 11.77500 9.40400 7.10400
| 40> H 11.55400 9.09500 6.23300
| 41> C 9.63700 7.57900 6.90700
| 42> H 9.42400 8.24500 6.22100
| 43> H 8.87900 6.96800 7.01600
| 44> H 10.42900 7.07000 6.63200
| 45> C 13.69400 10.63400 6.10500
| 46> C 15.12900 12.41900 5.24100
| 47> C 16.32400 11.70100 5.09000
| 48> H 16.43900 10.87800 5.54900
| 49> C 17.33000 12.17800 4.28200
| 50> H 18.13300 11.68100 4.18000
| 51> C 17.17300 13.38800 3.61600
| 52> H 17.86500 13.71900 3.05600
| 53> C 15.99800 14.10900 3.77600
| 54> H 15.90000 14.94300 3.33200
| 55> C 14.95700 13.63300 4.57700
| 56> C 13.02500 17.22700 6.76100
| 57> H 12.49500 17.94200 7.09300
| 58> C 14.33000 16.94200 7.20500
| 59> H 14.82200 17.41500 7.86600
| 60> C 14.75200 15.84500 6.49100
| 61> H 15.59000 15.40600 6.57200
| 62> C 12.63000 12.98900 2.92000
| 63> H 13.33800 12.37700 2.75500
| 64> C 11.39900 13.01800 2.29800
| 65> H 11.09800 12.43300 1.61300
| 66> C 10.67500 14.07400 2.86900
| 67> H 9.78600 14.30600 2.62700
| 68> O 11.85200 24.39300 8.13100
| 69> O 7.80200 22.77700 5.20400
| 70> N 10.35700 17.91200 3.79500
| 71> N 9.12900 16.25200 5.81800
| 72> N 7.61400 20.70000 6.12000
| 73> H 7.92100 20.18500 6.76400
| 74> C 9.12000 18.56300 3.85800
| 75> C 8.06700 18.19400 4.69600
| 76> C 8.06000 17.13200 5.60700
| 77> C 10.74200 23.59100 8.19900
| 78> C 10.39700 23.16700 9.48500
| 79> H 10.92800 23.41900 10.23100
| 80> C 9.28500 22.38300 9.66300
| 81> H 9.03200 22.12300 10.54100
| 82> C 8.52200 21.96200 8.57700
| 83> H 7.77300 21.39300 8.70800
| 84> C 8.86900 22.38400 7.30200
| 85> C 9.97400 23.22000 7.10400
| 86> H 10.19600 23.52800 6.23300
| 87> C 12.11200 25.04500 6.90700
| 88> H 12.32600 24.37800 6.22100
| 89> H 12.87100 25.65600 7.01600
| 90> H 11.32000 25.55400 6.63200
| 91> C 8.05600 21.99000 6.10500
| 92> C 6.62000 20.20500 5.24100
| 93> C 5.42600 20.92300 5.09000
| 94> H 5.31000 21.74600 5.54900
| 95> C 4.41900 20.44500 4.28200
| 96> H 3.61600 20.94300 4.18000
| 97> C 4.57600 19.23600 3.61600
| 98> H 3.88400 18.90500 3.05600
| 99> C 5.75100 18.51400 3.77600
|100> H 5.84900 17.68100 3.33200
|101> C 6.79200 18.99100 4.57700
|102> C 8.72400 15.39700 6.76100
|103> H 9.25400 14.68200 7.09300
|104> C 7.41900 15.68100 7.20500
|105> H 6.92700 15.20900 7.86600
|106> C 6.99800 16.77900 6.49100
|107> H 6.15900 17.21800 6.57200
|108> C 9.11900 19.63500 2.92000
|109> H 8.41100 20.24700 2.75500
|110> C 10.35000 19.60600 2.29800
|111> H 10.65100 20.19100 1.61300
|112> C 11.07400 18.55000 2.86900
|113> H 11.96300 18.31800 2.62700
|114> *
|115>
WARNING AaronTools.fileIO.FileReader.read_orca_out
the following data has been read: error, multiplicity, charge, n_basis,
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,
Mayer's total valence, Mayer's bonded valence, Mayer's free valence
WARNING AaronTools.fileIO.FileReader.read_orca_out
an error occured while reading the ORCA output file
WARNING AaronTools.fileIO.FileReader.read_orca_out
last line read: *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR ***
WARNING AaronTools.fileIO.FileReader.read_orca_out
an error occured while reading the ORCA output file
WARNING AaronTools.fileIO.FileReader.read_orca_out
last line read: *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR ***
WARNING AaronTools.fileIO.FileReader.read_orca_out
the following data has been read: error, multiplicity, charge, n_basis,
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,
Mayer's total valence, Mayer's bonded valence, Mayer's free valence
WARNING AaronTools.fileIO.FileReader.read_orca_out
INPUT FILE
================================================================================
NAME = msu_cl4_TDDFT_from_XRD.inp
| 1> !UKS B3LYP RIJCOSX def2-TZVP veryTightSCF verySlowConv cpcm(CH2Cl2)
grid6 finalgrid7
| 2>
| 3> # ISS zinc dipyran ground state optimization
| 4>
| 5> %pal nprocs 8 end
| 6>
| 7> %maxcore 8000
| 8>
| 9> %scf
| 10> MaxIter 1500 # Here setting MaxIter to a very high number.
Intended for systems that require sometimes 1000 iterations before
converging (very rare).
| 11> DIISMaxEq 15 # Default value is 5. A value of 15-40 necessary for
difficult systems.
| 12> directresetfreq 1 # Default value is 15. A value of 1 (very expensive)
is sometimes required. A value between 1 and 15 may be more
cost-effective.
| 13> end
| 14>
| 15> %tddft
| 16> nroots 100
| 17> maxdim 5
| 18> end
| 19>
| 20> * xyz 0 1
| 21> Zn 10.87500 16.31200 4.85200
| 22> O 9.89800 8.23000 8.13100
| 23> O 13.94700 9.84700 5.20400
| 24> N 11.39200 14.71200 3.79500
| 25> N 12.62000 16.37100 5.81800
| 26> N 14.13600 11.92300 6.12000
| 27> H 13.82800 12.43800 6.76400
| 28> C 12.62900 14.06000 3.85800
| 29> C 13.68200 14.43000 4.69600
| 30> C 13.68900 15.49100 5.60700
| 31> C 11.00700 9.03300 8.19900
| 32> C 11.35300 9.45700 9.48500
| 33> H 10.82100 9.20500 10.23100
| 34> C 12.46400 10.24100 9.66300
| 35> H 12.71700 10.50100 10.54100
| 36> C 13.22700 10.66100 8.57700
| 37> H 13.97600 11.23100 8.70800
| 38> C 12.88100 10.23900 7.30200
| 39> C 11.77500 9.40400 7.10400
| 40> H 11.55400 9.09500 6.23300
| 41> C 9.63700 7.57900 6.90700
| 42> H 9.42400 8.24500 6.22100
| 43> H 8.87900 6.96800 7.01600
| 44> H 10.42900 7.07000 6.63200
| 45> C 13.69400 10.63400 6.10500
| 46> C 15.12900 12.41900 5.24100
| 47> C 16.32400 11.70100 5.09000
| 48> H 16.43900 10.87800 5.54900
| 49> C 17.33000 12.17800 4.28200
| 50> H 18.13300 11.68100 4.18000
| 51> C 17.17300 13.38800 3.61600
| 52> H 17.86500 13.71900 3.05600
| 53> C 15.99800 14.10900 3.77600
| 54> H 15.90000 14.94300 3.33200
| 55> C 14.95700 13.63300 4.57700
| 56> C 13.02500 17.22700 6.76100
| 57> H 12.49500 17.94200 7.09300
| 58> C 14.33000 16.94200 7.20500
| 59> H 14.82200 17.41500 7.86600
| 60> C 14.75200 15.84500 6.49100
| 61> H 15.59000 15.40600 6.57200
| 62> C 12.63000 12.98900 2.92000
| 63> H 13.33800 12.37700 2.75500
| 64> C 11.39900 13.01800 2.29800
| 65> H 11.09800 12.43300 1.61300
| 66> C 10.67500 14.07400 2.86900
| 67> H 9.78600 14.30600 2.62700
| 68> O 11.85200 24.39300 8.13100
| 69> O 7.80200 22.77700 5.20400
| 70> N 10.35700 17.91200 3.79500
| 71> N 9.12900 16.25200 5.81800
| 72> N 7.61400 20.70000 6.12000
| 73> H 7.92100 20.18500 6.76400
| 74> C 9.12000 18.56300 3.85800
| 75> C 8.06700 18.19400 4.69600
| 76> C 8.06000 17.13200 5.60700
| 77> C 10.74200 23.59100 8.19900
| 78> C 10.39700 23.16700 9.48500
| 79> H 10.92800 23.41900 10.23100
| 80> C 9.28500 22.38300 9.66300
| 81> H 9.03200 22.12300 10.54100
| 82> C 8.52200 21.96200 8.57700
| 83> H 7.77300 21.39300 8.70800
| 84> C 8.86900 22.38400 7.30200
| 85> C 9.97400 23.22000 7.10400
| 86> H 10.19600 23.52800 6.23300
| 87> C 12.11200 25.04500 6.90700
| 88> H 12.32600 24.37800 6.22100
| 89> H 12.87100 25.65600 7.01600
| 90> H 11.32000 25.55400 6.63200
| 91> C 8.05600 21.99000 6.10500
| 92> C 6.62000 20.20500 5.24100
| 93> C 5.42600 20.92300 5.09000
| 94> H 5.31000 21.74600 5.54900
| 95> C 4.41900 20.44500 4.28200
| 96> H 3.61600 20.94300 4.18000
| 97> C 4.57600 19.23600 3.61600
| 98> H 3.88400 18.90500 3.05600
| 99> C 5.75100 18.51400 3.77600
|100> H 5.84900 17.68100 3.33200
|101> C 6.79200 18.99100 4.57700
|102> C 8.72400 15.39700 6.76100
|103> H 9.25400 14.68200 7.09300
|104> C 7.41900 15.68100 7.20500
|105> H 6.92700 15.20900 7.86600
|106> C 6.99800 16.77900 6.49100
|107> H 6.15900 17.21800 6.57200
|108> C 9.11900 19.63500 2.92000
|109> H 8.41100 20.24700 2.75500
|110> C 10.35000 19.60600 2.29800
|111> H 10.65100 20.19100 1.61300
|112> C 11.07400 18.55000 2.86900
|113> H 11.96300 18.31800 2.62700
|114> *
|115>
WARNING AaronTools.fileIO.FileReader.read_orca_out
the following data has been read: error, multiplicity, charge, n_basis,
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,
Mayer's total valence, Mayer's bonded valence, Mayer's free valence
WARNING AaronTools.fileIO.FileReader.read_orca_out
an error occured while reading the ORCA output file
WARNING AaronTools.fileIO.FileReader.read_orca_out
last line read: *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR ***
WARNING AaronTools.fileIO.FileReader.read_orca_out
the following data has been read: error, multiplicity, charge, n_basis,
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,
Mayer's total valence, Mayer's bonded valence, Mayer's free valence
WARNING AaronTools.fileIO.FileReader.read_orca_out
an error occured while reading the ORCA output file
WARNING AaronTools.fileIO.FileReader.read_orca_out
last line read: *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR ***
WARNING AaronTools.fileIO.FileReader.read_orca_out
the following data has been read: error, multiplicity, charge, n_basis,
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,
Mayer's total valence, Mayer's bonded valence, Mayer's free valence
WARNING AaronTools.fileIO.FileReader.read_orca_out
INPUT FILE
================================================================================
NAME = msu_cl4_TDDFT_from_XRD.inp
| 1> !UKS B3LYP RIJCOSX def2-TZVP veryTightSCF verySlowConv cpcm(CH2Cl2)
grid6 finalgrid7
| 2>
| 3> # ISS zinc dipyran ground state optimization
| 4>
| 5> %pal nprocs 8 end
| 6>
| 7> %maxcore 8000
| 8>
| 9> %scf
| 10> MaxIter 1500 # Here setting MaxIter to a very high number.
Intended for systems that require sometimes 1000 iterations before
converging (very rare).
| 11> DIISMaxEq 15 # Default value is 5. A value of 15-40 necessary for
difficult systems.
| 12> directresetfreq 1 # Default value is 15. A value of 1 (very expensive)
is sometimes required. A value between 1 and 15 may be more
cost-effective.
| 13> end
| 14>
| 15> %tddft
| 16> nroots 100
| 17> maxdim 5
| 18> end
| 19>
| 20> * xyz 0 1
| 21> Zn 10.87500 16.31200 4.85200
| 22> O 9.89800 8.23000 8.13100
| 23> O 13.94700 9.84700 5.20400
| 24> N 11.39200 14.71200 3.79500
| 25> N 12.62000 16.37100 5.81800
| 26> N 14.13600 11.92300 6.12000
| 27> H 13.82800 12.43800 6.76400
| 28> C 12.62900 14.06000 3.85800
| 29> C 13.68200 14.43000 4.69600
| 30> C 13.68900 15.49100 5.60700
| 31> C 11.00700 9.03300 8.19900
| 32> C 11.35300 9.45700 9.48500
| 33> H 10.82100 9.20500 10.23100
| 34> C 12.46400 10.24100 9.66300
| 35> H 12.71700 10.50100 10.54100
| 36> C 13.22700 10.66100 8.57700
| 37> H 13.97600 11.23100 8.70800
| 38> C 12.88100 10.23900 7.30200
| 39> C 11.77500 9.40400 7.10400
| 40> H 11.55400 9.09500 6.23300
| 41> C 9.63700 7.57900 6.90700
| 42> H 9.42400 8.24500 6.22100
| 43> H 8.87900 6.96800 7.01600
| 44> H 10.42900 7.07000 6.63200
| 45> C 13.69400 10.63400 6.10500
| 46> C 15.12900 12.41900 5.24100
| 47> C 16.32400 11.70100 5.09000
| 48> H 16.43900 10.87800 5.54900
| 49> C 17.33000 12.17800 4.28200
| 50> H 18.13300 11.68100 4.18000
| 51> C 17.17300 13.38800 3.61600
| 52> H 17.86500 13.71900 3.05600
| 53> C 15.99800 14.10900 3.77600
| 54> H 15.90000 14.94300 3.33200
| 55> C 14.95700 13.63300 4.57700
| 56> C 13.02500 17.22700 6.76100
| 57> H 12.49500 17.94200 7.09300
| 58> C 14.33000 16.94200 7.20500
| 59> H 14.82200 17.41500 7.86600
| 60> C 14.75200 15.84500 6.49100
| 61> H 15.59000 15.40600 6.57200
| 62> C 12.63000 12.98900 2.92000
| 63> H 13.33800 12.37700 2.75500
| 64> C 11.39900 13.01800 2.29800
| 65> H 11.09800 12.43300 1.61300
| 66> C 10.67500 14.07400 2.86900
| 67> H 9.78600 14.30600 2.62700
| 68> O 11.85200 24.39300 8.13100
| 69> O 7.80200 22.77700 5.20400
| 70> N 10.35700 17.91200 3.79500
| 71> N 9.12900 16.25200 5.81800
| 72> N 7.61400 20.70000 6.12000
| 73> H 7.92100 20.18500 6.76400
| 74> C 9.12000 18.56300 3.85800
| 75> C 8.06700 18.19400 4.69600
| 76> C 8.06000 17.13200 5.60700
| 77> C 10.74200 23.59100 8.19900
| 78> C 10.39700 23.16700 9.48500
| 79> H 10.92800 23.41900 10.23100
| 80> C 9.28500 22.38300 9.66300
| 81> H 9.03200 22.12300 10.54100
| 82> C 8.52200 21.96200 8.57700
| 83> H 7.77300 21.39300 8.70800
| 84> C 8.86900 22.38400 7.30200
| 85> C 9.97400 23.22000 7.10400
| 86> H 10.19600 23.52800 6.23300
| 87> C 12.11200 25.04500 6.90700
| 88> H 12.32600 24.37800 6.22100
| 89> H 12.87100 25.65600 7.01600
| 90> H 11.32000 25.55400 6.63200
| 91> C 8.05600 21.99000 6.10500
| 92> C 6.62000 20.20500 5.24100
| 93> C 5.42600 20.92300 5.09000
| 94> H 5.31000 21.74600 5.54900
| 95> C 4.41900 20.44500 4.28200
| 96> H 3.61600 20.94300 4.18000
| 97> C 4.57600 19.23600 3.61600
| 98> H 3.88400 18.90500 3.05600
| 99> C 5.75100 18.51400 3.77600
|100> H 5.84900 17.68100 3.33200
|101> C 6.79200 18.99100 4.57700
|102> C 8.72400 15.39700 6.76100
|103> H 9.25400 14.68200 7.09300
|104> C 7.41900 15.68100 7.20500
|105> H 6.92700 15.20900 7.86600
|106> C 6.99800 16.77900 6.49100
|107> H 6.15900 17.21800 6.57200
|108> C 9.11900 19.63500 2.92000
|109> H 8.41100 20.24700 2.75500
|110> C 10.35000 19.60600 2.29800
|111> H 10.65100 20.19100 1.61300
|112> C 11.07400 18.55000 2.86900
|113> H 11.96300 18.31800 2.62700
|114> *
|115>
WARNING AaronTools.fileIO.FileReader.read_orca_out
the following data has been read: error, multiplicity, charge, n_basis,
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,
Mayer's total valence, Mayer's bonded valence, Mayer's free valence
WARNING AaronTools.fileIO.FileReader.read_orca_out
an error occured while reading the ORCA output file
WARNING AaronTools.fileIO.FileReader.read_orca_out
last line read: *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR ***
WARNING AaronTools.fileIO.FileReader.read_orca_out
the following data has been read: error, multiplicity, charge, n_basis,
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,
Mayer's total valence, Mayer's bonded valence, Mayer's free valence
WARNING AaronTools.fileIO.FileReader.read_orca_out
INPUT FILE
================================================================================
NAME = msu_cl4_TDDFT_from_XRD.inp
| 1> !UKS B3LYP RIJCOSX def2-TZVP veryTightSCF verySlowConv cpcm(CH2Cl2)
grid6 finalgrid7
| 2>
| 3> # ISS zinc dipyran ground state optimization
| 4>
| 5> %pal nprocs 8 end
| 6>
| 7> %maxcore 8000
| 8>
| 9> %scf
| 10> MaxIter 1500 # Here setting MaxIter to a very high number.
Intended for systems that require sometimes 1000 iterations before
converging (very rare).
| 11> DIISMaxEq 15 # Default value is 5. A value of 15-40 necessary for
difficult systems.
| 12> directresetfreq 1 # Default value is 15. A value of 1 (very expensive)
is sometimes required. A value between 1 and 15 may be more
cost-effective.
| 13> end
| 14>
| 15> %tddft
| 16> nroots 100
| 17> maxdim 5
| 18> end
| 19>
| 20> * xyz 0 1
| 21> Zn 10.87500 16.31200 4.85200
| 22> O 9.89800 8.23000 8.13100
| 23> O 13.94700 9.84700 5.20400
| 24> N 11.39200 14.71200 3.79500
| 25> N 12.62000 16.37100 5.81800
| 26> N 14.13600 11.92300 6.12000
| 27> H 13.82800 12.43800 6.76400
| 28> C 12.62900 14.06000 3.85800
| 29> C 13.68200 14.43000 4.69600
| 30> C 13.68900 15.49100 5.60700
| 31> C 11.00700 9.03300 8.19900
| 32> C 11.35300 9.45700 9.48500
| 33> H 10.82100 9.20500 10.23100
| 34> C 12.46400 10.24100 9.66300
| 35> H 12.71700 10.50100 10.54100
| 36> C 13.22700 10.66100 8.57700
| 37> H 13.97600 11.23100 8.70800
| 38> C 12.88100 10.23900 7.30200
| 39> C 11.77500 9.40400 7.10400
| 40> H 11.55400 9.09500 6.23300
| 41> C 9.63700 7.57900 6.90700
| 42> H 9.42400 8.24500 6.22100
| 43> H 8.87900 6.96800 7.01600
| 44> H 10.42900 7.07000 6.63200
| 45> C 13.69400 10.63400 6.10500
| 46> C 15.12900 12.41900 5.24100
| 47> C 16.32400 11.70100 5.09000
| 48> H 16.43900 10.87800 5.54900
| 49> C 17.33000 12.17800 4.28200
| 50> H 18.13300 11.68100 4.18000
| 51> C 17.17300 13.38800 3.61600
| 52> H 17.86500 13.71900 3.05600
| 53> C 15.99800 14.10900 3.77600
| 54> H 15.90000 14.94300 3.33200
| 55> C 14.95700 13.63300 4.57700
| 56> C 13.02500 17.22700 6.76100
| 57> H 12.49500 17.94200 7.09300
| 58> C 14.33000 16.94200 7.20500
| 59> H 14.82200 17.41500 7.86600
| 60> C 14.75200 15.84500 6.49100
| 61> H 15.59000 15.40600 6.57200
| 62> C 12.63000 12.98900 2.92000
| 63> H 13.33800 12.37700 2.75500
| 64> C 11.39900 13.01800 2.29800
| 65> H 11.09800 12.43300 1.61300
| 66> C 10.67500 14.07400 2.86900
| 67> H 9.78600 14.30600 2.62700
| 68> O 11.85200 24.39300 8.13100
| 69> O 7.80200 22.77700 5.20400
| 70> N 10.35700 17.91200 3.79500
| 71> N 9.12900 16.25200 5.81800
| 72> N 7.61400 20.70000 6.12000
| 73> H 7.92100 20.18500 6.76400
| 74> C 9.12000 18.56300 3.85800
| 75> C 8.06700 18.19400 4.69600
| 76> C 8.06000 17.13200 5.60700
| 77> C 10.74200 23.59100 8.19900
| 78> C 10.39700 23.16700 9.48500
| 79> H 10.92800 23.41900 10.23100
| 80> C 9.28500 22.38300 9.66300
| 81> H 9.03200 22.12300 10.54100
| 82> C 8.52200 21.96200 8.57700
| 83> H 7.77300 21.39300 8.70800
| 84> C 8.86900 22.38400 7.30200
| 85> C 9.97400 23.22000 7.10400
| 86> H 10.19600 23.52800 6.23300
| 87> C 12.11200 25.04500 6.90700
| 88> H 12.32600 24.37800 6.22100
| 89> H 12.87100 25.65600 7.01600
| 90> H 11.32000 25.55400 6.63200
| 91> C 8.05600 21.99000 6.10500
| 92> C 6.62000 20.20500 5.24100
| 93> C 5.42600 20.92300 5.09000
| 94> H 5.31000 21.74600 5.54900
| 95> C 4.41900 20.44500 4.28200
| 96> H 3.61600 20.94300 4.18000
| 97> C 4.57600 19.23600 3.61600
| 98> H 3.88400 18.90500 3.05600
| 99> C 5.75100 18.51400 3.77600
|100> H 5.84900 17.68100 3.33200
|101> C 6.79200 18.99100 4.57700
|102> C 8.72400 15.39700 6.76100
|103> H 9.25400 14.68200 7.09300
|104> C 7.41900 15.68100 7.20500
|105> H 6.92700 15.20900 7.86600
|106> C 6.99800 16.77900 6.49100
|107> H 6.15900 17.21800 6.57200
|108> C 9.11900 19.63500 2.92000
|109> H 8.41100 20.24700 2.75500
|110> C 10.35000 19.60600 2.29800
|111> H 10.65100 20.19100 1.61300
|112> C 11.07400 18.55000 2.86900
|113> H 11.96300 18.31800 2.62700
|114> *
|115>
WARNING AaronTools.fileIO.FileReader.read_orca_out
an error occured while reading the ORCA output file
WARNING AaronTools.fileIO.FileReader.read_orca_out
last line read: *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR ***
WARNING AaronTools.fileIO.FileReader.read_orca_out
the following data has been read: error, multiplicity, charge, n_basis,
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,
Mayer's total valence, Mayer's bonded valence, Mayer's free valence
WARNING AaronTools.fileIO.FileReader.read_orca_out
INPUT FILE
================================================================================
NAME = msu_cl4_TDDFT_from_XRD.inp
| 1> !UKS B3LYP RIJCOSX def2-TZVP veryTightSCF verySlowConv cpcm(CH2Cl2)
grid6 finalgrid7
| 2>
| 3> # ISS zinc dipyran ground state optimization
| 4>
| 5> %pal nprocs 8 end
| 6>
| 7> %maxcore 8000
| 8>
| 9> %scf
| 10> MaxIter 1500 # Here setting MaxIter to a very high number.
Intended for systems that require sometimes 1000 iterations before
converging (very rare).
| 11> DIISMaxEq 15 # Default value is 5. A value of 15-40 necessary for
difficult systems.
| 12> directresetfreq 1 # Default value is 15. A value of 1 (very expensive)
is sometimes required. A value between 1 and 15 may be more
cost-effective.
| 13> end
| 14>
| 15> %tddft
| 16> nroots 100
| 17> maxdim 5
| 18> end
| 19>
| 20> * xyz 0 1
| 21> Zn 10.87500 16.31200 4.85200
| 22> O 9.89800 8.23000 8.13100
| 23> O 13.94700 9.84700 5.20400
| 24> N 11.39200 14.71200 3.79500
| 25> N 12.62000 16.37100 5.81800
| 26> N 14.13600 11.92300 6.12000
| 27> H 13.82800 12.43800 6.76400
| 28> C 12.62900 14.06000 3.85800
| 29> C 13.68200 14.43000 4.69600
| 30> C 13.68900 15.49100 5.60700
| 31> C 11.00700 9.03300 8.19900
| 32> C 11.35300 9.45700 9.48500
| 33> H 10.82100 9.20500 10.23100
| 34> C 12.46400 10.24100 9.66300
| 35> H 12.71700 10.50100 10.54100
| 36> C 13.22700 10.66100 8.57700
| 37> H 13.97600 11.23100 8.70800
| 38> C 12.88100 10.23900 7.30200
| 39> C 11.77500 9.40400 7.10400
| 40> H 11.55400 9.09500 6.23300
| 41> C 9.63700 7.57900 6.90700
| 42> H 9.42400 8.24500 6.22100
| 43> H 8.87900 6.96800 7.01600
| 44> H 10.42900 7.07000 6.63200
| 45> C 13.69400 10.63400 6.10500
| 46> C 15.12900 12.41900 5.24100
| 47> C 16.32400 11.70100 5.09000
| 48> H 16.43900 10.87800 5.54900
| 49> C 17.33000 12.17800 4.28200
| 50> H 18.13300 11.68100 4.18000
| 51> C 17.17300 13.38800 3.61600
| 52> H 17.86500 13.71900 3.05600
| 53> C 15.99800 14.10900 3.77600
| 54> H 15.90000 14.94300 3.33200
| 55> C 14.95700 13.63300 4.57700
| 56> C 13.02500 17.22700 6.76100
| 57> H 12.49500 17.94200 7.09300
| 58> C 14.33000 16.94200 7.20500
| 59> H 14.82200 17.41500 7.86600
| 60> C 14.75200 15.84500 6.49100
| 61> H 15.59000 15.40600 6.57200
| 62> C 12.63000 12.98900 2.92000
| 63> H 13.33800 12.37700 2.75500
| 64> C 11.39900 13.01800 2.29800
| 65> H 11.09800 12.43300 1.61300
| 66> C 10.67500 14.07400 2.86900
| 67> H 9.78600 14.30600 2.62700
| 68> O 11.85200 24.39300 8.13100
| 69> O 7.80200 22.77700 5.20400
| 70> N 10.35700 17.91200 3.79500
| 71> N 9.12900 16.25200 5.81800
| 72> N 7.61400 20.70000 6.12000
| 73> H 7.92100 20.18500 6.76400
| 74> C 9.12000 18.56300 3.85800
| 75> C 8.06700 18.19400 4.69600
| 76> C 8.06000 17.13200 5.60700
| 77> C 10.74200 23.59100 8.19900
| 78> C 10.39700 23.16700 9.48500
| 79> H 10.92800 23.41900 10.23100
| 80> C 9.28500 22.38300 9.66300
| 81> H 9.03200 22.12300 10.54100
| 82> C 8.52200 21.96200 8.57700
| 83> H 7.77300 21.39300 8.70800
| 84> C 8.86900 22.38400 7.30200
| 85> C 9.97400 23.22000 7.10400
| 86> H 10.19600 23.52800 6.23300
| 87> C 12.11200 25.04500 6.90700
| 88> H 12.32600 24.37800 6.22100
| 89> H 12.87100 25.65600 7.01600
| 90> H 11.32000 25.55400 6.63200
| 91> C 8.05600 21.99000 6.10500
| 92> C 6.62000 20.20500 5.24100
| 93> C 5.42600 20.92300 5.09000
| 94> H 5.31000 21.74600 5.54900
| 95> C 4.41900 20.44500 4.28200
| 96> H 3.61600 20.94300 4.18000
| 97> C 4.57600 19.23600 3.61600
| 98> H 3.88400 18.90500 3.05600
| 99> C 5.75100 18.51400 3.77600
|100> H 5.84900 17.68100 3.33200
|101> C 6.79200 18.99100 4.57700
|102> C 8.72400 15.39700 6.76100
|103> H 9.25400 14.68200 7.09300
|104> C 7.41900 15.68100 7.20500
|105> H 6.92700 15.20900 7.86600
|106> C 6.99800 16.77900 6.49100
|107> H 6.15900 17.21800 6.57200
|108> C 9.11900 19.63500 2.92000
|109> H 8.41100 20.24700 2.75500
|110> C 10.35000 19.60600 2.29800
|111> H 10.65100 20.19100 1.61300
|112> C 11.07400 18.55000 2.86900
|113> H 11.96300 18.31800 2.62700
|114> *
|115>
WARNING AaronTools.fileIO.FileReader.read_orca_out
the following data has been read: error, multiplicity, charge, n_basis,
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,
Mayer's total valence, Mayer's bonded valence, Mayer's free valence
WARNING AaronTools.fileIO.FileReader.read_orca_out
an error occured while reading the ORCA output file
WARNING AaronTools.fileIO.FileReader.read_orca_out
last line read: *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR ***
WARNING AaronTools.fileIO.FileReader.read_orca_out
the following data has been read: error, multiplicity, charge, n_basis,
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,
Mayer's total valence, Mayer's bonded valence, Mayer's free valence
WARNING AaronTools.fileIO.FileReader.read_orca_out
INPUT FILE
================================================================================
NAME = msu_cl4_TDDFT_from_XRD.inp
| 1> !UKS B3LYP RIJCOSX def2-TZVP veryTightSCF verySlowConv cpcm(CH2Cl2)
grid6 finalgrid7
| 2>
| 3> # ISS zinc dipyran ground state optimization
| 4>
| 5> %pal nprocs 8 end
| 6>
| 7> %maxcore 8000
| 8>
| 9> %scf
| 10> MaxIter 1500 # Here setting MaxIter to a very high number.
Intended for systems that require sometimes 1000 iterations before
converging (very rare).
| 11> DIISMaxEq 15 # Default value is 5. A value of 15-40 necessary for
difficult systems.
| 12> directresetfreq 1 # Default value is 15. A value of 1 (very expensive)
is sometimes required. A value between 1 and 15 may be more
cost-effective.
| 13> end
| 14>
| 15> %tddft
| 16> nroots 100
| 17> maxdim 5
| 18> end
| 19>
| 20> * xyz 0 1
| 21> Zn 10.87500 16.31200 4.85200
| 22> O 9.89800 8.23000 8.13100
| 23> O 13.94700 9.84700 5.20400
| 24> N 11.39200 14.71200 3.79500
| 25> N 12.62000 16.37100 5.81800
| 26> N 14.13600 11.92300 6.12000
| 27> H 13.82800 12.43800 6.76400
| 28> C 12.62900 14.06000 3.85800
| 29> C 13.68200 14.43000 4.69600
| 30> C 13.68900 15.49100 5.60700
| 31> C 11.00700 9.03300 8.19900
| 32> C 11.35300 9.45700 9.48500
| 33> H 10.82100 9.20500 10.23100
| 34> C 12.46400 10.24100 9.66300
| 35> H 12.71700 10.50100 10.54100
| 36> C 13.22700 10.66100 8.57700
| 37> H 13.97600 11.23100 8.70800
| 38> C 12.88100 10.23900 7.30200
| 39> C 11.77500 9.40400 7.10400
| 40> H 11.55400 9.09500 6.23300
| 41> C 9.63700 7.57900 6.90700
| 42> H 9.42400 8.24500 6.22100
| 43> H 8.87900 6.96800 7.01600
| 44> H 10.42900 7.07000 6.63200
| 45> C 13.69400 10.63400 6.10500
| 46> C 15.12900 12.41900 5.24100
| 47> C 16.32400 11.70100 5.09000
| 48> H 16.43900 10.87800 5.54900
| 49> C 17.33000 12.17800 4.28200
| 50> H 18.13300 11.68100 4.18000
| 51> C 17.17300 13.38800 3.61600
| 52> H 17.86500 13.71900 3.05600
| 53> C 15.99800 14.10900 3.77600
| 54> H 15.90000 14.94300 3.33200
| 55> C 14.95700 13.63300 4.57700
| 56> C 13.02500 17.22700 6.76100
| 57> H 12.49500 17.94200 7.09300
| 58> C 14.33000 16.94200 7.20500
| 59> H 14.82200 17.41500 7.86600
| 60> C 14.75200 15.84500 6.49100
| 61> H 15.59000 15.40600 6.57200
| 62> C 12.63000 12.98900 2.92000
| 63> H 13.33800 12.37700 2.75500
| 64> C 11.39900 13.01800 2.29800
| 65> H 11.09800 12.43300 1.61300
| 66> C 10.67500 14.07400 2.86900
| 67> H 9.78600 14.30600 2.62700
| 68> O 11.85200 24.39300 8.13100
| 69> O 7.80200 22.77700 5.20400
| 70> N 10.35700 17.91200 3.79500
| 71> N 9.12900 16.25200 5.81800
| 72> N 7.61400 20.70000 6.12000
| 73> H 7.92100 20.18500 6.76400
| 74> C 9.12000 18.56300 3.85800
| 75> C 8.06700 18.19400 4.69600
| 76> C 8.06000 17.13200 5.60700
| 77> C 10.74200 23.59100 8.19900
| 78> C 10.39700 23.16700 9.48500
| 79> H 10.92800 23.41900 10.23100
| 80> C 9.28500 22.38300 9.66300
| 81> H 9.03200 22.12300 10.54100
| 82> C 8.52200 21.96200 8.57700
| 83> H 7.77300 21.39300 8.70800
| 84> C 8.86900 22.38400 7.30200
| 85> C 9.97400 23.22000 7.10400
| 86> H 10.19600 23.52800 6.23300
| 87> C 12.11200 25.04500 6.90700
| 88> H 12.32600 24.37800 6.22100
| 89> H 12.87100 25.65600 7.01600
| 90> H 11.32000 25.55400 6.63200
| 91> C 8.05600 21.99000 6.10500
| 92> C 6.62000 20.20500 5.24100
| 93> C 5.42600 20.92300 5.09000
| 94> H 5.31000 21.74600 5.54900
| 95> C 4.41900 20.44500 4.28200
| 96> H 3.61600 20.94300 4.18000
| 97> C 4.57600 19.23600 3.61600
| 98> H 3.88400 18.90500 3.05600
| 99> C 5.75100 18.51400 3.77600
|100> H 5.84900 17.68100 3.33200
|101> C 6.79200 18.99100 4.57700
|102> C 8.72400 15.39700 6.76100
|103> H 9.25400 14.68200 7.09300
|104> C 7.41900 15.68100 7.20500
|105> H 6.92700 15.20900 7.86600
|106> C 6.99800 16.77900 6.49100
|107> H 6.15900 17.21800 6.57200
|108> C 9.11900 19.63500 2.92000
|109> H 8.41100 20.24700 2.75500
|110> C 10.35000 19.60600 2.29800
|111> H 10.65100 20.19100 1.61300
|112> C 11.07400 18.55000 2.86900
|113> H 11.96300 18.31800 2.62700
|114> *
|115>
WARNING AaronTools.fileIO.FileReader.read_orca_out
the following data has been read: error, multiplicity, charge, n_basis,
scf_energy, n_alpha, n_beta, Mulliken Charges, Löwdin Charges, Mulliken
gross atomic population, Total nuclear charge, Mulliken gross atomic charge,
Mayer's total valence, Mayer's bonded valence, Mayer's free valence
Traceback (most recent call last):
File "C:\Users\w62d765\AppData\Local\Programs\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\open_command\dialog.py", line 334, in _qt_safe
run(session, "open " + " ".join([FileNameArg.unparse(p) for p in paths]) + (""
File "C:\Users\w62d765\AppData\Local\Programs\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\core\commands\run.py", line 49, in run
results = command.run(text, log=log, return_json=return_json)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\Users\w62d765\AppData\Local\Programs\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\core\commands\cli.py", line 3213, in run
result = ci.function(session, **kw_args)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\Users\w62d765\AppData\Local\Programs\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\open_command\cmd.py", line 132, in cmd_open
models = Command(session, registry=registry).run(provider_cmd_text,
log=log)[0]
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\Users\w62d765\AppData\Local\Programs\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\core\commands\cli.py", line 3213, in run
result = ci.function(session, **kw_args)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\Users\w62d765\AppData\Local\Programs\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\open_command\cmd.py", line 215, in provider_open
models, status = collated_open(session, None, [data], data_format,
_add_models,
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\Users\w62d765\AppData\Local\Programs\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\open_command\cmd.py", line 526, in collated_open
return remember_data_format()
^^^^^^^^^^^^^^^^^^^^^^
File "C:\Users\w62d765\AppData\Local\Programs\ChimeraX 1.9\bin\Lib\site-
packages\chimerax\open_command\cmd.py", line 497, in remember_data_format
models, status = func(*func_args, **func_kw)
^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\SEQCROW\\__init__.py", line 596, in open
return open_aarontools(
^^^^^^^^^^^^^^^^
File "C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\SEQCROW\io.py", line 46, in open_aarontools
raise e
File "C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\SEQCROW\io.py", line 33, in open_aarontools
fr = FileReader(
^^^^^^^^^^^
File "C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py", line 1629, in __init__
self.read_orca_out(f, get_all, just_geom, log=None)
File "C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py", line 3189, in read_orca_out
raise e
File "C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\fileIO.py", line 3031, in read_orca_out
self.other["uv_vis"] = ValenceExcitations(s, orca_version=orca_version,
style="orca")
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\spectra.py", line 1423, in __init__
super().__init__(*args, **kwargs)
File "C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\spectra.py", line 78, in __init__
self.parse_orca_lines(lines, *args, **kwargs)
File "C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\spectra.py", line 1704, in parse_orca_lines
corr.append(float(info[-1]))
^^^^^^^^^^^^^^^
ValueError: could not convert string to float: 'ECI+SHIFT(eV)'
ValueError: could not convert string to float: 'ECI+SHIFT(eV)'
File "C:\Users\w62d765\AppData\Local\UCSF\ChimeraX\1.9\Python311\site-
packages\AaronTools\spectra.py", line 1704, in parse_orca_lines
corr.append(float(info[-1]))
^^^^^^^^^^^^^^^
See log for complete Python traceback.
OpenGL version: 3.3.0 NVIDIA 556.12
OpenGL renderer: NVIDIA GeForce GTX 1650 SUPER/PCIe/SSE2
OpenGL vendor: NVIDIA Corporation
Python: 3.11.4
Locale: en_US.cp1252
Qt version: PyQt6 6.7.1, Qt 6.7.1
Qt runtime version: 6.7.3
Qt platform: windows
Manufacturer: Dell Inc.
Model: XPS 8940
OS: Microsoft Windows 10 Enterprise (Build 19045)
Memory: 16,761,790,464
MaxProcessMemory: 137,438,953,344
CPU: 12 11th Gen Intel(R) Core(TM) i5-11400 @ 2.60GHz
OSLanguage: en-US
Installed Packages:
alabaster: 1.0.0
anyio: 4.7.0
appdirs: 1.4.4
asttokens: 3.0.0
auditwheel: 6.1.0
babel: 2.16.0
beautifulsoup4: 4.12.3
blockdiag: 3.0.0
blosc2: 3.0.0
build: 1.2.1
certifi: 2024.8.30
cftime: 1.6.4.post1
charset-normalizer: 3.4.0
ChimeraX-AddCharge: 1.5.18
ChimeraX-AddH: 2.2.6
ChimeraX-AlignmentAlgorithms: 2.0.2
ChimeraX-AlignmentHdrs: 3.5
ChimeraX-AlignmentMatrices: 2.1
ChimeraX-Alignments: 2.16.1
ChimeraX-AlphaFold: 1.0.1
ChimeraX-AltlocExplorer: 1.1.2
ChimeraX-AmberInfo: 1.0
ChimeraX-Arrays: 1.1
ChimeraX-Atomic: 1.58.8
ChimeraX-AtomicLibrary: 14.1.11
ChimeraX-AtomSearch: 2.0.1
ChimeraX-AxesPlanes: 2.4
ChimeraX-BasicActions: 1.1.2
ChimeraX-BILD: 1.0
ChimeraX-BlastProtein: 3.0.0
ChimeraX-BondRot: 2.0.4
ChimeraX-BugReporter: 1.0.1
ChimeraX-BuildStructure: 2.13.1
ChimeraX-Bumps: 1.0
ChimeraX-BundleBuilder: 1.4.0
ChimeraX-ButtonPanel: 1.0.1
ChimeraX-CageBuilder: 1.0.1
ChimeraX-CellPack: 1.0
ChimeraX-Centroids: 1.4
ChimeraX-ChangeChains: 1.1
ChimeraX-CheckWaters: 1.4
ChimeraX-ChemGroup: 2.0.1
ChimeraX-Clashes: 2.3
ChimeraX-ColorActions: 1.0.5
ChimeraX-ColorGlobe: 1.0
ChimeraX-ColorKey: 1.5.6
ChimeraX-CommandLine: 1.2.5
ChimeraX-ConnectStructure: 2.0.1
ChimeraX-Contacts: 1.0.1
ChimeraX-Core: 1.9
ChimeraX-CoreFormats: 1.2
ChimeraX-coulombic: 1.4.4
ChimeraX-Crosslinks: 1.0
ChimeraX-Crystal: 1.0
ChimeraX-CrystalContacts: 1.0.1
ChimeraX-DataFormats: 1.2.3
ChimeraX-Dicom: 1.2.6
ChimeraX-DistMonitor: 1.4.2
ChimeraX-DockPrep: 1.1.3
ChimeraX-Dssp: 2.0
ChimeraX-EMDB-SFF: 1.0
ChimeraX-ESMFold: 1.0
ChimeraX-FileHistory: 1.0.1
ChimeraX-FunctionKey: 1.0.1
ChimeraX-Geometry: 1.3
ChimeraX-gltf: 1.0
ChimeraX-Graphics: 1.4.1
ChimeraX-Hbonds: 2.5
ChimeraX-Help: 1.3
ChimeraX-HKCage: 1.3
ChimeraX-IHM: 1.1
ChimeraX-ImageFormats: 1.2
ChimeraX-IMOD: 1.0
ChimeraX-IO: 1.0.3
ChimeraX-ItemsInspection: 1.0.1
ChimeraX-IUPAC: 1.0
ChimeraX-KVFinder: 1.2.1
ChimeraX-Label: 1.1.14
ChimeraX-ListInfo: 1.2.2
ChimeraX-Log: 1.2
ChimeraX-LookingGlass: 1.1
ChimeraX-Maestro: 1.9.1
ChimeraX-Map: 1.3
ChimeraX-MapData: 2.0
ChimeraX-MapEraser: 1.0.1
ChimeraX-MapFilter: 2.0.1
ChimeraX-MapFit: 2.0
ChimeraX-MapSeries: 2.1.1
ChimeraX-Markers: 1.0.1
ChimeraX-Mask: 1.0.2
ChimeraX-MatchMaker: 2.1.6
ChimeraX-MCopy: 1.0
ChimeraX-MDcrds: 2.7.2
ChimeraX-MedicalToolbar: 1.1
ChimeraX-Meeting: 1.0.1
ChimeraX-MLP: 1.1.1
ChimeraX-mmCIF: 2.14.2
ChimeraX-MMTF: 2.2
ChimeraX-ModelArchive: 1.0
ChimeraX-Modeller: 1.5.18
ChimeraX-ModelPanel: 1.5
ChimeraX-ModelSeries: 1.0.1
ChimeraX-Mol2: 2.0.3
ChimeraX-Mole: 1.0
ChimeraX-Morph: 1.0.2
ChimeraX-MouseModes: 1.2
ChimeraX-Movie: 1.0
ChimeraX-MutationScores: 1.0
ChimeraX-Neuron: 1.0
ChimeraX-Nifti: 1.2
ChimeraX-NMRSTAR: 1.0.2
ChimeraX-NRRD: 1.2
ChimeraX-Nucleotides: 2.0.3
ChimeraX-OpenCommand: 1.14
ChimeraX-OrthoPick: 1.0.1
ChimeraX-PDB: 2.7.6
ChimeraX-PDBBio: 1.0.1
ChimeraX-PDBLibrary: 1.0.4
ChimeraX-PDBMatrices: 1.0
ChimeraX-PickBlobs: 1.0.1
ChimeraX-Positions: 1.0
ChimeraX-PresetMgr: 1.1.2
ChimeraX-PubChem: 2.2
ChimeraX-ReadPbonds: 1.0.1
ChimeraX-Registration: 1.1.2
ChimeraX-RemoteControl: 1.0
ChimeraX-RenderByAttr: 1.6.2
ChimeraX-RenumberResidues: 1.1
ChimeraX-ResidueFit: 1.0.1
ChimeraX-RestServer: 1.3.1
ChimeraX-RNALayout: 1.0
ChimeraX-RotamerLibMgr: 4.0
ChimeraX-RotamerLibsDunbrack: 2.0
ChimeraX-RotamerLibsDynameomics: 2.0
ChimeraX-RotamerLibsRichardson: 2.0
ChimeraX-SaveCommand: 1.5.1
ChimeraX-SchemeMgr: 1.0
ChimeraX-SDF: 2.0.2
ChimeraX-Segger: 1.0
ChimeraX-Segment: 1.0.1
ChimeraX-Segmentations: 3.5.6
ChimeraX-SelInspector: 1.0
ChimeraX-SeqView: 2.14
ChimeraX-Shape: 1.0.1
ChimeraX-Shell: 1.0.1
ChimeraX-Shortcuts: 1.2.0
ChimeraX-ShowSequences: 1.0.3
ChimeraX-SideView: 1.0.1
ChimeraX-SimilarStructures: 1.0.1
ChimeraX-Smiles: 2.1.2
ChimeraX-SmoothLines: 1.0
ChimeraX-SpaceNavigator: 1.0
ChimeraX-StdCommands: 1.18.1
ChimeraX-STL: 1.0.1
ChimeraX-Storm: 1.0
ChimeraX-StructMeasure: 1.2.1
ChimeraX-Struts: 1.0.1
ChimeraX-Surface: 1.0.1
ChimeraX-SwapAA: 2.0.1
ChimeraX-SwapRes: 2.5
ChimeraX-TapeMeasure: 1.0
ChimeraX-TaskManager: 1.0
ChimeraX-Test: 1.0
ChimeraX-Toolbar: 1.2.3
ChimeraX-ToolshedUtils: 1.2.4
ChimeraX-Topography: 1.0
ChimeraX-ToQuest: 1.0
ChimeraX-Tug: 1.0.1
ChimeraX-UI: 1.41
ChimeraX-Umap: 1.0
ChimeraX-uniprot: 2.3.1
ChimeraX-UnitCell: 1.0.1
ChimeraX-ViewDockX: 1.4.4
ChimeraX-VIPERdb: 1.0
ChimeraX-Vive: 1.1
ChimeraX-VolumeMenu: 1.0.1
ChimeraX-vrml: 1.0
ChimeraX-VTK: 1.0
ChimeraX-WavefrontOBJ: 1.0
ChimeraX-WebCam: 1.0.2
ChimeraX-WebServices: 1.1.4
ChimeraX-Zone: 1.0.1
colorama: 0.4.6
comm: 0.2.2
comtypes: 1.4.5
contourpy: 1.3.1
cxservices: 1.2.3
cycler: 0.12.1
Cython: 3.0.10
debugpy: 1.8.9
decorator: 5.1.1
docutils: 0.21.2
executing: 2.1.0
filelock: 3.15.4
fonttools: 4.55.3
funcparserlib: 2.0.0a0
glfw: 2.8.0
grako: 3.16.5
h11: 0.14.0
h5py: 3.12.1
html2text: 2024.2.26
httpcore: 1.0.7
httpx: 0.28.1
idna: 3.10
ihm: 1.3
imagecodecs: 2024.6.1
imagesize: 1.4.1
ipykernel: 6.29.5
ipython: 8.26.0
ipywidgets: 8.1.5
jedi: 0.19.1
Jinja2: 3.1.4
jupyter_client: 8.6.2
jupyter_core: 5.7.2
jupyterlab_widgets: 3.0.13
kiwisolver: 1.4.7
line_profiler: 4.1.3
lxml: 5.2.2
lz4: 4.3.3
MarkupSafe: 3.0.2
matplotlib: 3.9.2
matplotlib-inline: 0.1.7
msgpack: 1.0.8
ndindex: 1.9.2
nest-asyncio: 1.6.0
netCDF4: 1.6.5
networkx: 3.3
nibabel: 5.2.0
nptyping: 2.5.0
numexpr: 2.10.2
numpy: 1.26.4
openvr: 1.26.701
packaging: 23.2
ParmEd: 4.2.2
parso: 0.8.4
pep517: 0.13.1
pillow: 10.4.0
pip: 24.2
pkginfo: 1.11.1
platformdirs: 4.3.6
prompt_toolkit: 3.0.48
psutil: 6.0.0
pure_eval: 0.2.3
py-cpuinfo: 9.0.0
pycollada: 0.8
pydicom: 2.4.4
pyelftools: 0.31
Pygments: 2.18.0
pynmrstar: 3.3.4
pynrrd: 1.0.0
PyOpenGL: 3.1.7
PyOpenGL-accelerate: 3.1.7
pyopenxr: 1.0.3401
pyparsing: 3.2.0
pyproject_hooks: 1.2.0
PyQt6-commercial: 6.7.1
PyQt6-Qt6: 6.7.3
PyQt6-WebEngine-commercial: 6.7.0
PyQt6-WebEngine-Qt6: 6.7.3
PyQt6-WebEngineSubwheel-Qt6: 6.7.3
PyQt6_sip: 13.8.0
python-dateutil: 2.9.0.post0
pytz: 2024.2
pywin32: 306
pyzmq: 26.2.0
qtconsole: 5.5.2
QtPy: 2.4.2
qtshim: 1.0
RandomWords: 0.4.0
requests: 2.32.3
scipy: 1.14.0
Send2Trash: 1.8.3
SEQCROW: 1.8.16
setuptools: 72.1.0
sfftk-rw: 0.8.1
six: 1.16.0
sniffio: 1.3.1
snowballstemmer: 2.2.0
sortedcontainers: 2.4.0
soupsieve: 2.6
Sphinx: 8.0.2
sphinx-autodoc-typehints: 2.2.3
sphinxcontrib-applehelp: 2.0.0
sphinxcontrib-blockdiag: 3.0.0
sphinxcontrib-devhelp: 2.0.0
sphinxcontrib-htmlhelp: 2.1.0
sphinxcontrib-jsmath: 1.0.1
sphinxcontrib-qthelp: 2.0.0
sphinxcontrib-serializinghtml: 2.0.0
stack-data: 0.6.3
superqt: 0.6.3
tables: 3.10.1
tcia_utils: 1.5.1
tifffile: 2024.7.24
tinyarray: 1.2.4
tornado: 6.4.2
traitlets: 5.14.3
typing_extensions: 4.12.2
tzdata: 2024.2
urllib3: 2.2.3
wcwidth: 0.2.13
webcolors: 24.6.0
wheel: 0.43.0
wheel-filename: 1.4.1
widgetsnbextension: 4.0.13
WMI: 1.5.1
Change History (2)
comment:1 by , 10 months ago
| Component: | Unassigned → Third Party |
|---|---|
| Owner: | set to |
| Platform: | → all |
| Project: | → ChimeraX |
| Status: | new → assigned |
| Summary: | ChimeraX bug report submission → ORCA/TDDFT output: could not convert string to float |
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