I am running DFT GIAO NMR shielding calculations.
When the input is this, the calculation finishes fine:
echo
start molecule
title "isomerA2002"
charge 0
geometry units angstroms print xyz autosym
C -5.39320 -0.89060 -0.36820
H -5.13760 -1.73170 -1.02440
C -4.75950 0.41410 -0.93920
H -5.16810 1.25980 -0.36880
C -4.17510 -1.81160 3.68060
C -4.98620 -0.70560 3.43390
C -5.38610 -0.41000 2.12900
C -4.97900 -1.21600 1.05340
C -4.16610 -2.32960 1.31850
C -3.76640 -2.62410 2.62430
H -3.86520 -2.04290 4.69640
H -5.31210 -0.07480 4.25680
H -6.02970 0.44880 1.94880
H -3.83770 -2.97650 0.50800
H -3.13700 -3.48920 2.81710
O -6.82240 -0.80400 -0.35730
H -7.06730 -0.33200 -1.18220
C -5.16290 0.61780 -2.42610
H -4.75790 -0.20040 -3.03330
C -3.23080 0.41420 -0.79160
H -2.79330 1.35300 -1.14300
H -2.92500 0.31100 0.25400
H -2.78090 -0.40630 -1.36060
C -4.70340 1.95310 -3.00700
H -5.11230 2.09590 -4.01350
H -5.06900 2.78810 -2.39940
H -3.61480 2.01810 -3.07840
O -6.59070 0.55930 -2.54250
H -6.81150 0.72960 -3.47820
end
basis
* library 6-31G**
end
dft
xc b3lyp
mult 1
end
task dft energy
property
shielding
end
task dft property
<continued>
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