sym movecs adapt error


Gets Around
sym_movecs_adapt : no significant component? 0

Hi when I am runnign the input below I am getting this error right after the first SCF and printed MO coefficients


center of mass
--------------
x = 0.05740716 y = 0.07477108 z = -0.02354483

moments of inertia (a.u.)
------------------
23141.259679805480 0.000000000003 0.000000000000
0.000000000003 5576.949778293847 0.000000000005
0.000000000000 0.000000000005 25916.006113558709

Multipole analysis of the density
---------------------------------

L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -120.000000 -120.000000 240.000000

1 1 0 0 -1.599103 -0.799551 -0.799551 0.000000
1 0 1 0 0.652281 0.326140 0.326140 0.000000
1 0 0 1 0.081133 0.040566 0.040566 0.000000

2 2 0 0 -152.928725 -1247.348915 -1247.348915 2341.769106
2 1 1 0 -0.799257 20.875600 20.875600 -42.550457
2 1 0 1 -0.656952 -6.194678 -6.194678 11.732404
2 0 2 0 -186.850843 -5933.397609 -5933.397609 11679.944374
2 0 1 1 0.822046 4.316278 4.316278 -7.810510
2 0 0 2 -140.014949 -501.430120 -501.430120 862.845290

sym_movecs_adapt: no significant component? 0
------------------------------------------------------------------------
------------------------------------------------------------------------
sym_movecs_adapt: no significant component? 0
------------------------------------------------------------------------
------------------------------------------------------------------------


title "JF34_3_4_3 UVVIS and CD"
echo

geometry
H 0.247560000 2.359525000 2.691658000
C -0.473815000 1.577547000 2.933723000
C -2.395377000 -0.378526000 3.601210000
C -0.758178000 0.563141000 2.014791000
C -1.121903000 1.630490000 4.180863000
C -2.076462000 0.663462000 4.523147000
C -1.724980000 -0.380857000 2.369111000
H -0.894830000 2.427990000 4.889217000
C -3.329881000 -1.438937000 3.895383000
C -3.392360000 -2.570090000 2.889126000
H -4.355713000 -3.088333000 2.988091000
H -2.610770000 -3.288161000 3.197461000
C -3.174378000 -2.190157000 1.398636000
N -1.990324000 -1.271317000 1.330586000
O -3.987923000 -1.466506000 4.963275000
C -2.908088000 -3.479899000 0.609981000
H -2.822756000 -3.281257000 -0.464055000
H -3.743837000 -4.174355000 0.777446000
H -1.983440000 -3.964861000 0.955555000
C -4.401132000 -1.444244000 0.842427000
H -4.609364000 -0.529349000 1.416236000
H -5.286586000 -2.093628000 0.898347000
H -4.239036000 -1.169842000 -0.208498000
C -0.289443000 0.260253000 0.609255000
C -1.281617000 -0.872545000 0.194060000
O -1.441995000 -1.326023000 -0.936087000
O -2.698906000 0.708415000 5.724326000
H -3.336357000 -0.072748000 5.732789000
C 1.223165000 -0.265639000 0.472370000
C -0.391348000 1.445664000 -0.405733000
H -1.357271000 1.429204000 -0.928741000
H -0.337971000 2.402699000 0.131718000
C 0.780142000 1.308207000 -1.395245000
C 1.448126000 -0.050741000 -1.049192000
H 0.827802000 -0.808021000 -1.550836000
C 1.386616000 -1.742097000 0.865682000
H 2.443163000 -2.037062000 0.775477000
H 0.797674000 -2.410957000 0.222416000
H 1.090385000 -1.909301000 1.912914000
C 2.162851000 0.571015000 1.356911000
H 3.208916000 0.295718000 1.155076000
H 1.971535000 0.366530000 2.419964000
H 2.066535000 1.651660000 1.189511000
N 1.764103000 2.397660000 -1.218483000
H 1.493015000 3.274542000 -0.773027000
C 0.448435000 1.296842000 -2.899662000
H 0.097729000 2.301153000 -3.208440000
H -0.351316000 0.568286000 -3.108755000
N 1.691259000 0.915883000 -3.601935000
C 2.927179000 1.010485000 -2.748758000
C 1.998283000 1.636962000 -4.843476000
H 1.939333000 2.739414000 -4.707251000
H 1.282249000 1.361235000 -5.632348000
C 2.859067000 -0.101255000 -1.674350000
H 3.657306000 0.059643000 -0.933365000
H 3.040672000 -1.074265000 -2.155172000
C 2.881628000 2.358765000 -1.990595000
O 3.709605000 3.283594000 -2.069406000
C 3.437571000 1.196072000 -5.153937000
H 3.980340000 1.955720000 -5.733146000
H 3.426548000 0.269715000 -5.745332000
C 4.080837000 0.939536000 -3.760214000
H 4.832922000 1.699994000 -3.511032000
H 4.565805000 -0.045051000 -3.719667000
end

  1. B3LYP/aug-cc-PVDZ used in ChemPhysChem, 2011, 12, 3224

basis
  *  library aug-cc-pVDZ
end

cosmo
dielec 32.63
rsolv 1.30
end


  1. TDDFT B3LYP
DFT
XC B3LYP
grid fine
direct
END

TDDFT
RPA
NROOTS 20
SINGLET
NOTRIPLET
CDSPECTRUM
END

task tddft energy


  1. TDDFT cam-B3LYP
DFT
xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00
cam 0.33 cam_alpha 0.19 cam_beta 0.46
grid fine
direct
END


TDDFT
RPA
NROOTS 20
SINGLET
NOTRIPLET
CDSPECTRUM
END

task tddft energy

  1. TDDFT asymptotically corrected B3LYP
DFT
XC B3LYP
CS00
grid fine
direct
END

TDDFT
RPA
NROOTS 20
SINGLET
NOTRIPLET
CDSPECTRUM
END

TASK TDDFT ENERGY

unset "dft:*"

  1. TDDFT b2plyp
dft
xc HFexch 0.53 becke88 0.47 lyp 0.73 mp2 0.27
dftmp2 direct
direct
convergence energy 1e-8
iterations 100
grid fine
end

TDDFT
RPA
NROOTS 20
SINGLET
NOTRIPLET
CDSPECTRUM
END

task tddft energy

Gets Around
sorry, this problem has been fixed in newer versions


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