Hi All,
I don't see NMR shielding tensors reported.
INPUT FILE:
echo
start molecule
title "Title"
charge 0
geometry units angstroms print xyz autosym
C -4.53410 3.28480 2.55420
N -3.12950 0.85200 2.55420
C -3.12960 3.28480 2.55420
C -2.42730 2.06840 2.55420
N -1.02280 2.06840 2.55420
C -0.32060 3.28490 2.55420
C -1.02290 4.50120 2.55420
N -2.42750 4.50120 2.55420
C -5.23640 2.06840 2.55420
C -4.53410 0.85200 2.55420
C -5.23640 -0.36430 2.55420
C -6.64100 -0.36420 2.55420
C -7.34330 0.85210 2.55420
N -6.64090 2.06850 2.55420
H -5.08580 4.24040 2.55420
H 0.78280 3.28490 2.55420
H -0.47120 5.45680 2.55420
H -4.68470 -1.31990 2.55420
H -7.19270 -1.31980 2.55420
H -8.44660 0.85210 2.55420
end
basis
* library 6-31G**
end
dft
xc b3lyp
mult 1
end
task dft property
property
shielding
end
Output information (I have truncated the output file information, pasted only last 50 lines).
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -47.000000 -47.000000 94.000000
1 1 0 0 0.028027 0.014014 0.014014 0.000000
1 0 1 0 0.232814 0.116407 0.116407 0.000000
1 0 0 1 0.000000 0.000000 0.000000 0.000000
2 2 0 0 -64.678056 -249.211392 -249.211392 433.744728
2 1 1 0 -4.338930 3.294053 3.294053 -10.927036
2 1 0 1 0.000000 0.000000 0.000000 0.000000
2 0 2 0 -38.255972 -1100.442167 -1100.442167 2162.628362
2 0 1 1 0.000000 0.000000 0.000000 0.000000
2 0 0 2 -59.312638 -29.656319 -29.656319 0.000000
Task times cpu: 797.8s wall: 798.5s
NWChem Input Module
-------------------
Summary of allocated global arrays
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 194 194 5.20e+05 1.81e+04 3.39e+05 0 0 4106
number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 8.13e+08 8.66e+07 4.93e+08 0.00e+00 0.00e+00 3.28e+04
bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 17971200 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 23 50
current total bytes 0 0
maximum total bytes 28190768 22523688
maximum total K-bytes 28191 22524
maximum total M-bytes 29 23
Is some thing wrong in my Input file?
Thanks
-Tatireddy
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