It occurred to me that this could be due to symmetry.
Changing geometry "system" units angstroms print xyz autosym to geometry "system" units angstroms print xyz noautosym has "solved" the issue.
But the warnings remain.
Furthermore, does anyone knows why I am having two geometries being propagated? Some output has been gathered below:
Geometry initialization (also appears in the last post):
...
Geometry Atoms Basis func. Nuc. charge Nuc. dip. mom.
-----------------------------------------------------------------------------------------
driverinitial 3 (100% ) 0 ( 0% ) 10.00 0.00 0.00 0.00
*system 3 (100% ) 19 (100% ) 10.00 -0.00 -0.02 0.00
=============== Geometry Initialization ===============
Active geometry: "system"
No linear dependencies
Number of atomic orbitals = 19
Number of molecular orbitals = 19
=======================================================
...
(why a geometry called driverinitial with three atoms but no basis function?)
Initial propagation:
...
kick_x 0.00000 ### Propagation started ###
kick_x 0.00000 ### Checks passed ###
kick_x 0.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [driverinitial] (alpha spin)
kick_x 0.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [driverinitial] (beta spin)
kick_x 0.00000 1.000000000000E-004 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin)
kick_x 0.00000 1.000000000000E-004 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin)
kick_x 0.00000 9.087057941008E+000 # Enuc
kick_x 0.00000 -1.230318047252E+002 # Ecore
kick_x 0.00000 4.688799160678E+001 # Ecoul
kick_x 0.00000 -9.349754548525E+000 # Exc(1)
kick_x 0.00000 0.000000000000E+000 # Exc(2)
kick_x 0.00000 -7.640650972596E+001 # Etot
kick_x 0.00000 -7.105427357601E-014 # Eadded
kick_x 0.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Dipole moment [driverinitial]
kick_x 0.00000 4.723066256210E-011 9.823580546607E-001 -1.338243279755E-015 # Dipole moment [system]
kick_x 0.00000 ### Saved restart point ###
kick_x 0.00000 3.887855970497E-008 # Magnus interpol (matrix 1 of 1)
kick_x 0.00000 2 # Magnus total interpolations
kick_x 0.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [driverinitial] (alpha spin)
kick_x 0.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [driverinitial] (beta spin)
kick_x 0.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin)
kick_x 0.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin)
kick_x 0.20000 9.087057941008E+000 # Enuc
kick_x 0.20000 -1.230310160680E+002 # Ecore
kick_x 0.20000 4.688722099854E+001 # Ecoul
kick_x 0.20000 -9.349772627629E+000 # Exc(1)
kick_x 0.20000 0.000000000000E+000 # Exc(2)
kick_x 0.20000 -7.640650975607E+001 # Etot
kick_x 0.20000 -3.010447358065E-008 # Eadded
kick_x 0.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Dipole moment [driverinitial]
kick_x 0.20000 8.133903820679E-006 9.776107816813E-001 -1.246510265411E-015 # Dipole moment [system]
kick_x 0.20000 3.902881728912E-008 # Magnus interpol (matrix 1 of 1)
...
Thank you all in advance!
All the best,
Felipe
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