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
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sym_movecs_adapt: no significant component? 0
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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
- B3LYP/aug-cc-PVDZ used in ChemPhysChem, 2011, 12, 3224
basis
* library aug-cc-pVDZ
end
cosmo
dielec 32.63
rsolv 1.30
end
- TDDFT B3LYP
DFT
XC B3LYP
grid fine
direct
END
TDDFT
RPA
NROOTS 20
SINGLET
NOTRIPLET
CDSPECTRUM
END
task tddft energy
- 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
- 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:*"
- 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
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