I get the following error message when i run a TDDFT calculation with CAM-B3LYP for a radical cation
"sym_movecs_adapt: no significant component? 0", I am not sure what it means.
echo
start molecule
MEMORY 7500 mb
title "3_10 Helix Radical Cation n=3"
charge 1
geometry units angstroms print xyz autosym
C -1.22260 5.98400 -1.84890
O -2.21620 6.69620 -1.98260
C -0.79600 5.08240 -2.93470
C 0.30150 4.24020 -2.96800
C -1.47140 4.92970 -4.20660
N 0.33860 3.57760 -4.16750
C -0.73460 3.97420 -4.95260
C -2.62270 5.50160 -4.77920
C -1.10580 3.57020 -6.24000
C -2.99640 5.10460 -6.05850
C -2.24810 4.15030 -6.78210
H 1.08420 4.07640 -2.23880
H 1.05480 2.92230 -4.44500
H -3.19130 6.24030 -4.22570
H -0.52800 2.83500 -6.79470
H -3.88190 5.53890 -6.51500
H -2.56900 3.86390 -7.78010
N -0.43950 6.06130 -0.60720
C -1.03880 7.03590 0.28190
C -1.43070 6.38200 1.59920
H -0.32750 7.83950 0.47260
H -1.93400 7.44000 -0.19070
N -1.68620 5.07210 1.56350
O -1.50130 7.04800 2.62950
C -2.06920 4.33400 2.75020
H -1.61040 4.58140 0.68390
C -1.11620 4.64090 3.89650
H -3.08390 4.60950 3.03760
H -2.02450 3.26720 2.53110
N 0.11690 5.02760 3.56150
O -1.48750 4.53040 5.06290
C 1.11660 5.34840 4.56020
H 0.35990 5.09870 2.58380
C 0.54270 6.30230 5.59810
H 1.44640 4.43280 5.05140
H 1.96280 5.82930 4.06960
N 0.36740 5.89190 6.85910
O 0.23310 7.47700 5.26980
C -0.12120 6.61040 7.97530
H 0.64420 4.93170 7.03120
C -0.54500 7.94520 7.90890
C -0.18220 5.93670 9.20680
C -1.02000 8.58020 9.05930
H -0.49870 8.47680 6.96790
C -0.65570 6.57200 10.35020
H 0.15130 4.90280 9.27440
C -1.07920 7.90290 10.27930
H -1.34500 9.61740 8.99500
H -0.69870 6.04940 11.30090
O -1.53880 8.48320 11.43710
H -1.79090 9.40370 11.26510
H 0.38000 5.52430 -0.40720
end
basis
* library 6-31+G*
end
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
DIRECT
mult 2
ITERATIONS 500
END
TDDFT
RPA
NROOTS 5
TARGET 1
END
TASK TDDFT ENERGY
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