ORCA output windows exactly overlapped and can be accidentally docked

[benedek.stadler@…]

The following bug report has been submitted:
Platform:        Windows-10-10.0.26100
ChimeraX Version: 1.10.1 (2025-07-24 20:15:27 UTC)
Description
Using SEQCROW, but I think this is a ChimeraX bug.
When many ORCA optimisation .out files are opened all at once, all of the geometry convergence windows show up on top of each other, exactly overlapped. When I close them by clicking on the X button, some of them end up snapped into the right hand side pane instead of closing. They also appear to make the primary window taller by exactly their height at this point.

Log:
UCSF ChimeraX version: 1.10.1 (2025-07-24)  
© 2016-2025 Regents of the University of California. All rights reserved.  
How to cite UCSF ChimeraX  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/07009-PyphosFeCl2Li.2THF-4cFe1/07009-101-0-2.xyz"

opened 07009-101-0-2.xyz as an XYZ coordinate file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/07009-PyphosFeCl2Li.2THF-4cFe1/07009-201-0-4.xyz"

opened 07009-201-0-4.xyz as an XYZ coordinate file  

> hide #!2 models

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0740-PyphosFeBr2.MgBr2.THF3/0740-011-0-5.xyz"

opened 0740-011-0-5.xyz as an XYZ coordinate file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0740-PyphosFeBr2.MgBr2.THF3/0740-012-0-5.xyz"

opened 0740-012-0-5.xyz as an XYZ coordinate file  

> hide #!1 models

> hide #!4 models

> show #!4 models

> hide #!3 models

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-
> Pyphos/0740-PyphosFeBr2.MgBr2.THF3/0740-011-0-5_Compound_2_trj.xyz"

opened 0740-011-0-5_Compound_2_trj.xyz as an XYZ coordinate file movie  

> hide #!4 models

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0741-PyphosFeBr2.MgBr2.THF2/0741-011-0-5.xyz"

opened 0741-011-0-5.xyz as an XYZ coordinate file  

> hide #!5 models

> open C:/Users/chem-chri7579/Desktop/codex-scratch/Comp/iterative-sp2-ts-
> test-20260821/H2O2-TS-test-001-start.xyz

opened H2O2-TS-test-001-start.xyz as an XYZ coordinate file  

> hide #!6 models

> preset seqcrow ball-stick-endcap

Using preset: SEQCROW / Ball-Stick-Endcap  
Preset implemented in Python; no expansion to individual ChimeraX commands
available.  

> preset "overall look" "publication 1 (silhouettes)"

Using preset: Overall Look / Publication 1 (Silhouettes)  
Preset expands to these ChimeraX commands:

    
    
    set bg white
    graphics silhouettes t
    lighting depthCue f

  

> open C:/Users/chem-chri7579/Desktop/codex-scratch/Comp/iterative-sp2-ts-
> test-20260821/H2O2-TS-test-002-start.xyz

opened H2O2-TS-test-002-start.xyz as an XYZ coordinate file  

> hide #7 models

> close

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0100-TEST/0101-ORCA/Spin-iterative-minimal/Fe2-BS-in.xyz"

opened Fe2-BS-in.xyz as an XYZ coordinate file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0100-TEST/0101-ORCA/Spin-iterative-minimal/FeCl4-quintet-in.xyz"

opened FeCl4-quintet-in.xyz as an XYZ coordinate file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0100-TEST/0101-ORCA/Spin-iterative-minimal/H2-BS-3A-in.xyz"

opened H2-BS-3A-in.xyz as an XYZ coordinate file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0100-TEST/0101-ORCA/Spin-iterative-minimal/H2-BS-in.xyz"

opened H2-BS-in.xyz as an XYZ coordinate file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0100-TEST/0101-ORCA/Spin-iterative-minimal/H2O-spin-in.xyz"

opened H2O-spin-in.xyz as an XYZ coordinate file  

> hide #3-5#!2 target m

> show #!2 target m

> hide #!1 target m

> show #3 target m

> hide #!2 target m

> show #4 target m

> hide #3 target m

> show #5 target m

> hide #4 target m

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0100-TEST/0101-ORCA/Spin-iterative-minimal/Spin-074-0-3-BS-
> mbenzyne-r2scan3c-natural.xyz"

opened Spin-074-0-3-BS-mbenzyne-r2scan3c-natural.xyz as an XYZ coordinate file  

> hide #5 models

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0100-TEST/0101-ORCA/Spin-iterative-minimal/Spin-081-0-3-BS-
> mbenzyne-r2scanopt-pbe0.xyz"

opened Spin-081-0-3-BS-mbenzyne-r2scanopt-pbe0.xyz as an XYZ coordinate file  

> hide #6 models

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-309-0-6.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-309-0-6.out  
---  
notes | 0797-309-0-6.out has 1 imaginary harmonic vibrational mode  
539.09i  
  
  
Opened 0797-309-0-6.out as an ORCA output file  

> hide #7 models

> ui tool show "Visualize Normal Modes"

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-101-0-2.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-101-0-2.out  
---  
notes | 0797-101-0-2.out has 1 imaginary harmonic vibrational mode  
316.89i  
  
  
Opened 0797-101-0-2.out as an ORCA output file  

> hide #!9 target m

> show #!9 target m

> hide #!8 target m

> show #!8 target m

> hide #!9 target m

> show #!9 target m

> hide #!8 target m

> show #!8 target m

> hide #!9 target m

> show #!9 target m

> hide #!8 target m

> close

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/07020-_PyphosFeCl_2--3cFe1dimer/07020-101-0-1-UKS.xyz"

opened 07020-101-0-1-UKS.xyz as an XYZ coordinate file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/07020-_PyphosFeCl_2--3cFe1dimer/07020-111-0-1-AF-
> doublets.xyz"

opened 07020-111-0-1-AF-doublets.xyz as an XYZ coordinate file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/07020-_PyphosFeCl_2--
> 3cFe1dimer/07020-121-0-3-F-doublets.xyz"

opened 07020-121-0-3-F-doublets.xyz as an XYZ coordinate file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/07020-_PyphosFeCl_2--3cFe1dimer/07020-131-0-1-AF-
> quartets.xyz"

opened 07020-131-0-1-AF-quartets.xyz as an XYZ coordinate file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/07020-_PyphosFeCl_2--
> 3cFe1dimer/07020-141-0-7-F-quartets.xyz"

opened 07020-141-0-7-F-quartets.xyz as an XYZ coordinate file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/07020-_PyphosFeCl_2--3cFe1dimer/07020-201-0-1-UKS.xyz"

opened 07020-201-0-1-UKS.xyz as an XYZ coordinate file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/07020-_PyphosFeCl_2--3cFe1dimer/07020-211-0-1-AF-
> doublets.xyz"

opened 07020-211-0-1-AF-doublets.xyz as an XYZ coordinate file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/07020-_PyphosFeCl_2--
> 3cFe1dimer/07020-221-0-3-F-doublets.xyz"

opened 07020-221-0-3-F-doublets.xyz as an XYZ coordinate file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/07020-_PyphosFeCl_2--3cFe1dimer/07020-231-0-1-AF-
> quartets.xyz"

opened 07020-231-0-1-AF-quartets.xyz as an XYZ coordinate file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/07020-_PyphosFeCl_2--
> 3cFe1dimer/07020-241-0-7-F-quartets.xyz"

opened 07020-241-0-7-F-quartets.xyz as an XYZ coordinate file  

> hide #!2-10 target m

> show #!2 target m

> hide #!1 target m

> show #!3 target m

> hide #!2 target m

> show #!4 target m

> hide #!3 target m

> show #!5 target m

> hide #!4 target m

> show #!6 target m

> hide #!5 target m

> show #!7 target m

> hide #!6 target m

> show #!8 target m

> hide #!7 target m

> show #!9 target m

> hide #!8 target m

> show #!10 target m

> hide #!9 target m

> show #!9 target m

> hide #!10 target m

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-001-in.xyz"

opened 0797-001-in.xyz as an XYZ coordinate file  

> hide #!9 models

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-404-0-6-fs-4--1-ms-1p5-m4.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-404-0-6-fs-4--1-ms-1p5-m4.out  
---  
notes | 0797-404-0-6-fs-4--1-ms-1p5-m4.out has 1 imaginary harmonic vibrational mode  
149.16i  
  
  
Opened 0797-404-0-6-fs-4--1-ms-1p5-m4.out as an ORCA output file  

> hide #!11 models

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-307-0-6.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-307-0-6.out  
---  
warnings | error or warning in 0797-307-0-6.out:  
The optimization did not converge but reached the maximum  
possible hint: add more optimization cycles or compute Hessians during
optimization  
notes | 0797-307-0-6.out has 1 imaginary harmonic vibrational mode  
33.63i  
  
  
Opened 0797-307-0-6.out as an ORCA output file  

> hide #!12 models

> close

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-101-0-2.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-101-0-2.out  
---  
notes | 0797-101-0-2.out has 1 imaginary harmonic vibrational mode  
316.89i  
  
  
Opened 0797-101-0-2.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-102-0-2.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-102-0-2.out  
---  
notes | 0797-102-0-2.out has 1 imaginary harmonic vibrational mode  
365.53i  
  
  
Opened 0797-102-0-2.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-103-0-2.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-103-0-2.out  
---  
notes | 0797-103-0-2.out has 1 imaginary harmonic vibrational mode  
37.47i  
  
  
Opened 0797-103-0-2.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-104-0-2.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-104-0-2.out  
---  
notes | 0797-104-0-2.out has 1 imaginary harmonic vibrational mode  
183.46i  
  
  
Opened 0797-104-0-2.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-105-0-2.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-105-0-2.out  
---  
notes | 0797-105-0-2.out has 1 imaginary harmonic vibrational mode  
40.15i  
  
  
Opened 0797-105-0-2.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-106-0-2.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-106-0-2.out  
---  
notes | 0797-106-0-2.out has 1 imaginary harmonic vibrational mode  
43.41i  
  
  
Opened 0797-106-0-2.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-107-0-2.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-107-0-2.out  
---  
notes | 0797-107-0-2.out has 1 imaginary harmonic vibrational mode  
46.51i  
  
  
Opened 0797-107-0-2.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-108-0-2.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-108-0-2.out  
---  
notes | 0797-108-0-2.out has 1 imaginary harmonic vibrational mode  
19.21i  
  
  
Opened 0797-108-0-2.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-109-0-2.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-109-0-2.out  
---  
warnings | error or warning in 0797-109-0-2.out:  
The optimization did not converge but reached the maximum  
possible hint: add more optimization cycles or compute Hessians during
optimization  
notes | 0797-109-0-2.out has 1 imaginary harmonic vibrational mode  
18.92i  
  
  
Opened 0797-109-0-2.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-110-0-2.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-110-0-2.out  
---  
notes | 0797-110-0-2.out has 1 imaginary harmonic vibrational mode  
15.88i  
  
  
Opened 0797-110-0-2.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-201-0-4.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-201-0-4.out  
---  
notes | 0797-201-0-4.out has 1 imaginary harmonic vibrational mode  
238.48i  
  
  
Opened 0797-201-0-4.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-202-0-4.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-202-0-4.out  
---  
notes | 0797-202-0-4.out has 1 imaginary harmonic vibrational mode  
289.83i  
  
  
Opened 0797-202-0-4.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-203-0-4.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-203-0-4.out  
---  
notes | 0797-203-0-4.out has 2 imaginary harmonic vibrational modes  
20.33i  
9.27i  
  
  
Opened 0797-203-0-4.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-204-0-4.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-204-0-4.out  
---  
notes | 0797-204-0-4.out has 1 imaginary harmonic vibrational mode  
149.41i  
  
  
Opened 0797-204-0-4.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-205-0-4.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-205-0-4.out  
---  
notes | 0797-205-0-4.out has 1 imaginary harmonic vibrational mode  
23.52i  
  
  
Opened 0797-205-0-4.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-206-0-4.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-206-0-4.out  
---  
notes | 0797-206-0-4.out has 1 imaginary harmonic vibrational mode  
36.91i  
  
  
Opened 0797-206-0-4.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-207-0-4.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-207-0-4.out  
---  
notes | 0797-207-0-4.out has 1 imaginary harmonic vibrational mode  
44.30i  
  
  
Opened 0797-207-0-4.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-208-0-4.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-208-0-4.out  
---  
notes | 0797-208-0-4.out has 1 imaginary harmonic vibrational mode  
27.54i  
  
  
Opened 0797-208-0-4.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-209-0-4.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-209-0-4.out  
---  
warnings | error or warning in 0797-209-0-4.out:  
The optimization did not converge but reached the maximum  
possible hint: add more optimization cycles or compute Hessians during
optimization  
notes | 0797-209-0-4.out has 1 imaginary harmonic vibrational mode  
24.04i  
  
  
Opened 0797-209-0-4.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-210-0-4.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-210-0-4.out  
---  
warnings | error or warning in 0797-210-0-4.out:  
The optimization did not converge but reached the maximum  
possible hint: add more optimization cycles or compute Hessians during
optimization  
note | 0797-210-0-4.out has 0 imaginary harmonic vibrational modes  
  
Opened 0797-210-0-4.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-301-0-6.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-301-0-6.out  
---  
warnings | error or warning in 0797-301-0-6.out:  
The optimization did not converge but reached the maximum  
possible hint: add more optimization cycles or compute Hessians during
optimization  
notes | 0797-301-0-6.out has 2 imaginary harmonic vibrational modes  
46.66i  
10.25i  
  
  
Opened 0797-301-0-6.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-302-0-6.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-302-0-6.out  
---  
warnings | error or warning in 0797-302-0-6.out:  
The optimization did not converge but reached the maximum  
possible hint: add more optimization cycles or compute Hessians during
optimization  
notes | 0797-302-0-6.out has 1 imaginary harmonic vibrational mode  
54.43i  
  
  
Opened 0797-302-0-6.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-303-0-6.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-303-0-6.out  
---  
notes | 0797-303-0-6.out has 1 imaginary harmonic vibrational mode  
199.99i  
  
  
Opened 0797-303-0-6.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-304-0-6.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-304-0-6.out  
---  
notes | 0797-304-0-6.out has 1 imaginary harmonic vibrational mode  
202.52i  
  
  
Opened 0797-304-0-6.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-305-0-6.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-305-0-6.out  
---  
warnings | error or warning in 0797-305-0-6.out:  
The optimization did not converge but reached the maximum  
possible hint: add more optimization cycles or compute Hessians during
optimization  
notes | 0797-305-0-6.out has 1 imaginary harmonic vibrational mode  
47.53i  
  
  
Opened 0797-305-0-6.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-306-0-6.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-306-0-6.out  
---  
warnings | error or warning in 0797-306-0-6.out:  
The optimization did not converge but reached the maximum  
possible hint: add more optimization cycles or compute Hessians during
optimization  
notes | 0797-306-0-6.out has 1 imaginary harmonic vibrational mode  
17.78i  
  
  
Opened 0797-306-0-6.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-307-0-6.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-307-0-6.out  
---  
warnings | error or warning in 0797-307-0-6.out:  
The optimization did not converge but reached the maximum  
possible hint: add more optimization cycles or compute Hessians during
optimization  
notes | 0797-307-0-6.out has 1 imaginary harmonic vibrational mode  
33.63i  
  
  
Opened 0797-307-0-6.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-308-0-6.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-308-0-6.out  
---  
notes | 0797-308-0-6.out has 1 imaginary harmonic vibrational mode  
516.07i  
  
  
Opened 0797-308-0-6.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-309-0-6.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-309-0-6.out  
---  
notes | 0797-309-0-6.out has 1 imaginary harmonic vibrational mode  
539.09i  
  
  
Opened 0797-309-0-6.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-310-0-6.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-310-0-6.out  
---  
notes | 0797-310-0-6.out has 1 imaginary harmonic vibrational mode  
11.93i  
  
  
Opened 0797-310-0-6.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-401-0-6-fs-4--1-ms-1p5-m4.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-401-0-6-fs-4--1-ms-1p5-m4.out  
---  
notes | 0797-401-0-6-fs-4--1-ms-1p5-m4.out has 1 imaginary harmonic vibrational mode  
238.55i  
  
  
Opened 0797-401-0-6-fs-4--1-ms-1p5-m4.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-402-0-6-fs-4--1-ms-1p5-m4.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-402-0-6-fs-4--1-ms-1p5-m4.out  
---  
notes | 0797-402-0-6-fs-4--1-ms-1p5-m4.out has 1 imaginary harmonic vibrational mode  
289.70i  
  
  
Opened 0797-402-0-6-fs-4--1-ms-1p5-m4.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-403-0-6-fs-4--1-ms-1p5-m4.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-403-0-6-fs-4--1-ms-1p5-m4.out  
---  
notes | 0797-403-0-6-fs-4--1-ms-1p5-m4.out has 1 imaginary harmonic vibrational mode  
20.20i  
  
  
Opened 0797-403-0-6-fs-4--1-ms-1p5-m4.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-404-0-6-fs-4--1-ms-1p5-m4.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-404-0-6-fs-4--1-ms-1p5-m4.out  
---  
notes | 0797-404-0-6-fs-4--1-ms-1p5-m4.out has 1 imaginary harmonic vibrational mode  
149.16i  
  
  
Opened 0797-404-0-6-fs-4--1-ms-1p5-m4.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-405-0-6-fs-4--1-ms-1p5-m4.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-405-0-6-fs-4--1-ms-1p5-m4.out  
---  
notes | 0797-405-0-6-fs-4--1-ms-1p5-m4.out has 1 imaginary harmonic vibrational mode  
23.27i  
  
  
Opened 0797-405-0-6-fs-4--1-ms-1p5-m4.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-406-0-6-fs-4--1-ms-1p5-m4.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-406-0-6-fs-4--1-ms-1p5-m4.out  
---  
warnings | error or warning in 0797-406-0-6-fs-4--1-ms-1p5-m4.out:  
The optimization did not converge but reached the maximum  
possible hint: add more optimization cycles or compute Hessians during
optimization  
notes | 0797-406-0-6-fs-4--1-ms-1p5-m4.out has 1 imaginary harmonic vibrational mode  
13.84i  
  
  
Opened 0797-406-0-6-fs-4--1-ms-1p5-m4.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-407-0-6-fs-4--1-ms-1p5-m4.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-407-0-6-fs-4--1-ms-1p5-m4.out  
---  
notes | 0797-407-0-6-fs-4--1-ms-1p5-m4.out has 1 imaginary harmonic vibrational mode  
44.21i  
  
  
Opened 0797-407-0-6-fs-4--1-ms-1p5-m4.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-408-0-6-fs-4--1-ms-1p5-m4.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-408-0-6-fs-4--1-ms-1p5-m4.out  
---  
notes | 0797-408-0-6-fs-4--1-ms-1p5-m4.out has 1 imaginary harmonic vibrational mode  
26.61i  
  
  
Opened 0797-408-0-6-fs-4--1-ms-1p5-m4.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-409-0-6-fs-4--1-ms-1p5-m4.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-409-0-6-fs-4--1-ms-1p5-m4.out  
---  
notes | 0797-409-0-6-fs-4--1-ms-1p5-m4.out has 1 imaginary harmonic vibrational mode  
45.19i  
  
  
Opened 0797-409-0-6-fs-4--1-ms-1p5-m4.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-410-0-6-fs-4--1-ms-1p5-m4.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-410-0-6-fs-4--1-ms-1p5-m4.out  
---  
notes | 0797-410-0-6-fs-4--1-ms-1p5-m4.out has 1 imaginary harmonic vibrational mode  
22.54i  
  
  
Opened 0797-410-0-6-fs-4--1-ms-1p5-m4.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-501-0-6-fs-4--1-ms-1p5-m4.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-501-0-6-fs-4--1-ms-1p5-m4.out  
---  
notes | 0797-501-0-6-fs-4--1-ms-1p5-m4.out has 1 imaginary harmonic vibrational mode  
238.48i  
  
  
Opened 0797-501-0-6-fs-4--1-ms-1p5-m4.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-502-0-6-fs-4--1-ms-1p5-m4.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-502-0-6-fs-4--1-ms-1p5-m4.out  
---  
notes | 0797-502-0-6-fs-4--1-ms-1p5-m4.out has 1 imaginary harmonic vibrational mode  
289.64i  
  
  
Opened 0797-502-0-6-fs-4--1-ms-1p5-m4.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-503-0-6-fs-4--1-ms-1p5-m4.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-503-0-6-fs-4--1-ms-1p5-m4.out  
---  
notes | 0797-503-0-6-fs-4--1-ms-1p5-m4.out has 1 imaginary harmonic vibrational mode  
41.79i  
  
  
Opened 0797-503-0-6-fs-4--1-ms-1p5-m4.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-504-0-6-fs-4--1-ms-1p5-m4.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-504-0-6-fs-4--1-ms-1p5-m4.out  
---  
notes | 0797-504-0-6-fs-4--1-ms-1p5-m4.out has 1 imaginary harmonic vibrational mode  
149.43i  
  
  
Opened 0797-504-0-6-fs-4--1-ms-1p5-m4.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-505-0-6-fs-4--1-ms-1p5-m4.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-505-0-6-fs-4--1-ms-1p5-m4.out  
---  
notes | 0797-505-0-6-fs-4--1-ms-1p5-m4.out has 1 imaginary harmonic vibrational mode  
23.31i  
  
  
Opened 0797-505-0-6-fs-4--1-ms-1p5-m4.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-506-0-6-fs-4--1-ms-1p5-m4.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-506-0-6-fs-4--1-ms-1p5-m4.out  
---  
notes | 0797-506-0-6-fs-4--1-ms-1p5-m4.out has 1 imaginary harmonic vibrational mode  
68.35i  
  
  
Opened 0797-506-0-6-fs-4--1-ms-1p5-m4.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-507-0-6-fs-4--1-ms-1p5-m4.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-507-0-6-fs-4--1-ms-1p5-m4.out  
---  
notes | 0797-507-0-6-fs-4--1-ms-1p5-m4.out has 1 imaginary harmonic vibrational mode  
44.18i  
  
  
Opened 0797-507-0-6-fs-4--1-ms-1p5-m4.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-508-0-6-fs-4--1-ms-1p5-m4.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-508-0-6-fs-4--1-ms-1p5-m4.out  
---  
warnings | error or warning in 0797-508-0-6-fs-4--1-ms-1p5-m4.out:  
The optimization did not converge but reached the maximum  
possible hint: add more optimization cycles or compute Hessians during
optimization  
notes | 0797-508-0-6-fs-4--1-ms-1p5-m4.out has 1 imaginary harmonic vibrational mode  
13.57i  
  
  
Opened 0797-508-0-6-fs-4--1-ms-1p5-m4.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-509-0-6-fs-4--1-ms-1p5-m4.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-509-0-6-fs-4--1-ms-1p5-m4.out  
---  
warnings | error or warning in 0797-509-0-6-fs-4--1-ms-1p5-m4.out:  
The optimization did not converge but reached the maximum  
possible hint: add more optimization cycles or compute Hessians during
optimization  
notes | 0797-509-0-6-fs-4--1-ms-1p5-m4.out has 1 imaginary harmonic vibrational mode  
25.21i  
  
  
Opened 0797-509-0-6-fs-4--1-ms-1p5-m4.out as an ORCA output file  

> open "C:/Users/chem-chri7579/OneDrive - Nexus365/02-research-data/101-ARC-
> DATA/0700-Fe-Pyphos/0797-TS-PyphosFeCl-3cFe1-PhCl-rad-
> reinit/0797-510-0-6-fs-4--1-ms-1p5-m4.out"

Summary of feedback from opening C:/Users/chem-chri7579/OneDrive -
Nexus365/02-research-data/101-ARC-DATA/0700-Fe-Pyphos/0797-TS-
PyphosFeCl-3cFe1-PhCl-rad-reinit/0797-510-0-6-fs-4--1-ms-1p5-m4.out  
---  
warnings | error or warning in 0797-510-0-6-fs-4--1-ms-1p5-m4.out:  
The optimization did not converge but reached the maximum  
possible hint: add more optimization cycles or compute Hessians during
optimization  
note | 0797-510-0-6-fs-4--1-ms-1p5-m4.out has 0 imaginary harmonic vibrational modes  
  
Opened 0797-510-0-6-fs-4--1-ms-1p5-m4.out as an ORCA output file  

QWindowsWindow::setGeometry: Unable to set geometry 1920x1391+0+23 (frame:
1936x1430-8-8) on QWidgetWindow/"MainWindowClassWindow" on "\\\\.\DISPLAY1".
Resulting geometry: 1920x1129+0+23 (frame: 1936x1168-8-8) margins: 8, 31, 8, 8
minimum size: 446x1391 MINMAXINFO(maxSize=POINT(x=0, y=0), maxpos=POINT(x=0,
y=0), maxtrack=POINT(x=0, y=0), mintrack=POINT(x=462, y=1430)))  

QWindowsWindow::setGeometry: Unable to set geometry 1920x1746+0+23 (frame:
1936x1785-8-8) on QWidgetWindow/"MainWindowClassWindow" on "\\\\.\DISPLAY1".
Resulting geometry: 1920x1129+0+23 (frame: 1936x1168-8-8) margins: 8, 31, 8, 8
minimum size: 446x1746 MINMAXINFO(maxSize=POINT(x=0, y=0), maxpos=POINT(x=0,
y=0), maxtrack=POINT(x=0, y=0), mintrack=POINT(x=462, y=1785)))  

QWindowsWindow::setGeometry: Unable to set geometry 1920x1391+0+23 (frame:
1936x1430-8-8) on QWidgetWindow/"MainWindowClassWindow" on "\\\\.\DISPLAY1".
Resulting geometry: 1920x1129+0+23 (frame: 1936x1168-8-8) margins: 8, 31, 8, 8
minimum size: 446x1391 MINMAXINFO(maxSize=POINT(x=0, y=0), maxpos=POINT(x=0,
y=0), maxtrack=POINT(x=0, y=0), mintrack=POINT(x=462, y=1430)))  

QWindowsWindow::setGeometry: Unable to set geometry 1920x1746+0+23 (frame:
1936x1785-8-8) on QWidgetWindow/"MainWindowClassWindow" on "\\\\.\DISPLAY1".
Resulting geometry: 1920x1129+0+23 (frame: 1936x1168-8-8) margins: 8, 31, 8, 8
minimum size: 446x1746 MINMAXINFO(maxSize=POINT(x=0, y=0), maxpos=POINT(x=0,
y=0), maxtrack=POINT(x=0, y=0), mintrack=POINT(x=462, y=1785)))  

QWindowsWindow::setGeometry: Unable to set geometry 1920x2101+0+23 (frame:
1936x2140-8-8) on QWidgetWindow/"MainWindowClassWindow" on "\\\\.\DISPLAY1".
Resulting geometry: 1920x1129+0+23 (frame: 1936x1168-8-8) margins: 8, 31, 8, 8
minimum size: 446x2101 MINMAXINFO(maxSize=POINT(x=0, y=0), maxpos=POINT(x=0,
y=0), maxtrack=POINT(x=0, y=0), mintrack=POINT(x=462, y=2140)))  

QWindowsWindow::setGeometry: Unable to set geometry 1920x2456+0+23 (frame:
1936x2495-8-8) on QWidgetWindow/"MainWindowClassWindow" on "\\\\.\DISPLAY1".
Resulting geometry: 1920x1129+0+23 (frame: 1936x1168-8-8) margins: 8, 31, 8, 8
minimum size: 446x2456 MINMAXINFO(maxSize=POINT(x=0, y=0), maxpos=POINT(x=0,
y=0), maxtrack=POINT(x=0, y=0), mintrack=POINT(x=462, y=2495)))  

QWindowsWindow::setGeometry: Unable to set geometry 1920x2811+0+23 (frame:
1936x2850-8-8) on QWidgetWindow/"MainWindowClassWindow" on "\\\\.\DISPLAY1".
Resulting geometry: 1920x1129+0+23 (frame: 1936x1168-8-8) margins: 8, 31, 8, 8
minimum size: 446x2811 MINMAXINFO(maxSize=POINT(x=0, y=0), maxpos=POINT(x=0,
y=0), maxtrack=POINT(x=0, y=0), mintrack=POINT(x=462, y=2850)))  

> select down

Nothing selected  

> select down

Nothing selected  




OpenGL version: 3.3.0 - Build 31.0.101.2115
OpenGL renderer: Intel(R) UHD Graphics 630
OpenGL vendor: Intel

Python: 3.11.4
Locale: en_GB.cp1252
Qt version: PyQt6 6.8.1, Qt 6.8.2
Qt runtime version: 6.8.2
Qt platform: windows

Manufacturer: Dell Inc.
Model: OptiPlex 7080
OS: Microsoft Windows 11 Enterprise (Build 26100)
Memory: 16,881,119,232
MaxProcessMemory: 137,438,953,344
CPU: 12 Intel(R) Core(TM) i5-10500 CPU @ 3.10GHz
OSLanguage: en-GB

Installed Packages:
    alabaster: 1.0.0
    appdirs: 1.4.4
    asttokens: 3.0.0
    babel: 2.17.0
    beautifulsoup4: 4.13.3
    blockdiag: 3.0.0
    blosc2: 3.6.1
    build: 1.2.2.post1
    certifi: 2025.7.14
    cftime: 1.6.4.post1
    charset-normalizer: 3.4.2
    ChimeraX-AddCharge: 1.5.19
    ChimeraX-AddH: 2.2.7
    ChimeraX-AlignmentAlgorithms: 2.0.2
    ChimeraX-AlignmentHdrs: 3.6.1
    ChimeraX-AlignmentMatrices: 2.1
    ChimeraX-Alignments: 2.20.2
    ChimeraX-AlphaFold: 1.0.1
    ChimeraX-AltlocExplorer: 1.1.2
    ChimeraX-AmberInfo: 1.0
    ChimeraX-Aniso: 1.1.4
    ChimeraX-Arrays: 1.1
    ChimeraX-Atomic: 1.60.7
    ChimeraX-AtomicLibrary: 14.1.19
    ChimeraX-AtomSearch: 2.0.1
    ChimeraX-AxesPlanes: 2.4
    ChimeraX-BasicActions: 1.1.3
    ChimeraX-BILD: 1.0
    ChimeraX-BlastProtein: 3.0.0
    ChimeraX-Boltz: 1.0
    ChimeraX-BondRot: 2.0.4
    ChimeraX-BugReporter: 1.0.2
    ChimeraX-BuildStructure: 2.13.1
    ChimeraX-Bumps: 1.0
    ChimeraX-BundleBuilder: 1.5.1
    ChimeraX-ButtonPanel: 1.0.1
    ChimeraX-CageBuilder: 1.0.1
    ChimeraX-CellPack: 1.0
    ChimeraX-Centroids: 1.4
    ChimeraX-ChangeChains: 1.1
    ChimeraX-CheckWaters: 1.5
    ChimeraX-ChemGroup: 2.0.2
    ChimeraX-Clashes: 2.3
    ChimeraX-ColorActions: 1.0.5
    ChimeraX-ColorGlobe: 1.0
    ChimeraX-ColorKey: 1.5.8
    ChimeraX-CommandLine: 1.3
    ChimeraX-ConnectStructure: 2.0.1
    ChimeraX-Contacts: 1.0.1
    ChimeraX-Core: 1.10.1
    ChimeraX-CoreFormats: 1.2
    ChimeraX-coulombic: 1.4.5
    ChimeraX-Crosslinks: 1.0
    ChimeraX-Crystal: 1.0
    ChimeraX-CrystalContacts: 1.0.1
    ChimeraX-DataFormats: 1.2.4
    ChimeraX-Dicom: 1.2.7
    ChimeraX-DistMonitor: 1.4.2
    ChimeraX-DockPrep: 1.1.4
    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: 2.5.1
    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: 1.6.2
    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: 2.2.2
    ChimeraX-MCopy: 1.0
    ChimeraX-MDcrds: 2.10.1
    ChimeraX-MedicalToolbar: 1.1
    ChimeraX-Meeting: 1.0.1
    ChimeraX-MLP: 1.1.1
    ChimeraX-mmCIF: 2.16
    ChimeraX-MMTF: 2.2
    ChimeraX-ModelArchive: 1.0
    ChimeraX-Modeller: 1.5.19
    ChimeraX-ModelPanel: 1.5.1
    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: 1.14.1
    ChimeraX-OrthoPick: 1.0.1
    ChimeraX-PDB: 2.7.10
    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: 1.1.3
    ChimeraX-ProfileGrids: 1.1.3
    ChimeraX-PubChem: 2.2
    ChimeraX-ReadPbonds: 1.0.1
    ChimeraX-Registration: 1.1.2
    ChimeraX-RemoteControl: 1.0
    ChimeraX-RenderByAttr: 1.6.3
    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: 2.0.3
    ChimeraX-Segger: 1.0
    ChimeraX-Segment: 1.0.1
    ChimeraX-Segmentations: 3.5.7
    ChimeraX-SelInspector: 1.0
    ChimeraX-SeqView: 2.17.1
    ChimeraX-Shape: 1.1
    ChimeraX-Shell: 1.0.1
    ChimeraX-Shortcuts: 1.2.1
    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: 1.19.1
    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: 2.5.2
    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: 1.45.2
    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: 1.1.5
    ChimeraX-Zone: 1.0.1
    colorama: 0.4.6
    comm: 0.2.2
    comtypes: 1.4.10
    contourpy: 1.3.2
    coverage: 7.10.0
    cxservices: 1.2.3
    cycler: 0.12.1
    Cython: 3.0.12
    debugpy: 1.8.15
    decorator: 5.2.1
    docutils: 0.21.2
    executing: 2.2.0
    filelock: 3.18.0
    fonttools: 4.59.0
    funcparserlib: 2.0.0a0
    glfw: 2.9.0
    grako: 3.16.5
    h5py: 3.14.0
    html2text: 2024.2.26
    idna: 3.10
    ihm: 2.2
    imagecodecs: 2024.6.1
    imagesize: 1.4.1
    iniconfig: 2.1.0
    ipykernel: 6.29.5
    ipython: 8.26.0
    ipywidgets: 8.1.7
    jedi: 0.19.1
    Jinja2: 3.1.6
    jupyter_client: 8.6.3
    jupyter_core: 5.8.1
    jupyterlab_widgets: 3.0.15
    kiwisolver: 1.4.8
    line_profiler: 4.2.0
    lxml: 5.3.1
    lz4: 4.3.2
    MarkupSafe: 3.0.2
    matplotlib: 3.10.1
    matplotlib-inline: 0.1.7
    msgpack: 1.1.0
    ndindex: 1.10.0
    nest-asyncio: 1.6.0
    netCDF4: 1.6.5
    networkx: 3.3
    nibabel: 5.2.0
    nptyping: 2.5.0
    numexpr: 2.11.0
    numpy: 1.26.4
    nvidia-nvjitlink-cu12: 12.9.86
    OpenMM: 8.2.0
    OpenMM-CUDA-12: 8.2.0
    openvr: 1.26.701
    packaging: 24.2
    ParmEd: 4.2.2
    parso: 0.8.4
    pep517: 0.13.1
    pickleshare: 0.7.5
    pillow: 10.4.0
    pip: 25.0.1
    pkginfo: 1.11.1
    platformdirs: 4.3.8
    pluggy: 1.6.0
    prompt_toolkit: 3.0.51
    psutil: 7.0.0
    pure_eval: 0.2.3
    py-cpuinfo: 9.0.0
    pycollada: 0.8
    pydicom: 2.4.4
    Pygments: 2.18.0
    pynmrstar: 3.3.5
    pynrrd: 1.0.0
    PyOpenGL: 3.1.9
    PyOpenGL-accelerate: 3.1.9
    pyopenxr: 1.1.4501
    pyparsing: 3.2.3
    pyproject_hooks: 1.2.0
    PyQt6-commercial: 6.8.1
    PyQt6-Qt6: 6.8.2
    PyQt6-WebEngine-commercial: 6.8.0
    PyQt6-WebEngine-Qt6: 6.8.2
    PyQt6_sip: 13.10.0
    pytest: 8.4.1
    pytest-cov: 6.2.1
    python-dateutil: 2.9.0.post0
    pytz: 2025.2
    pywin32: 310
    pyzmq: 27.0.0
    qtconsole: 5.5.2
    QtPy: 2.4.3
    qtshim: 1.1
    RandomWords: 0.4.0
    requests: 2.32.3
    roman-numerals-py: 3.1.0
    scipy: 1.14.0
    Send2Trash: 1.8.3
    SEQCROW: 1.9.7
    setuptools: 78.1.0
    sfftk-rw: 0.8.1
    six: 1.16.0
    snowballstemmer: 3.0.1
    sortedcontainers: 2.4.0
    soupsieve: 2.7
    Sphinx: 8.2.3
    sphinx-autodoc-typehints: 3.1.0
    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: 0.7.1
    tables: 3.10.2
    tcia_utils: 1.5.1
    tifffile: 2025.3.13
    tinyarray: 1.2.4
    tornado: 6.5.1
    traitlets: 5.14.3
    typing_extensions: 4.14.1
    tzdata: 2025.2
    urllib3: 2.5.0
    wcwidth: 0.2.13
    webcolors: 24.11.1
    wheel: 0.45.1
    wheel-filename: 1.4.2
    widgetsnbextension: 4.0.14
    WMI: 1.5.1

[Eric Pettersen]

Hi Benedek,

Thanks for reporting this problem. What would you like to see happen when you open all these files?

--Eric

Eric Pettersen
UCSF Computer Graphics Lab