hi all iam running an M06 calculation on polymethine and trying to constrain charge on N atom.
C -9.68028800 0.00000000 0.47306104
H -9.50672700 0.00000000 -0.59518396
C -11.02150400 0.00000000 0.90271204
H -11.21498400 0.00000000 1.96570804
C -12.07479100 0.00000000 0.03681104
H -11.85986700 0.00000000 -1.02394796
C -13.43660700 0.00000000 0.41290804
H -13.67080400 0.00000000 1.46778304
C -14.45237600 0.00000000 -0.49156796
H -14.19641400 0.00000000 -1.54329096
C -15.83228400 0.00000000 -0.17014396
H -16.10716200 0.00000000 0.87497404
C -16.80918300 0.00000000 -1.11195796
H -16.51139400 0.00000000 -2.15283496
C -18.20511300 0.00000000 -0.84798996
H -18.52233000 0.00000000 0.18509204
C -19.13870800 0.00000000 -1.82836396
H -18.79358700 0.00000000 -2.85479996
C -20.54854000 0.00000000 -1.63264696
H -20.92784600 0.00000000 -0.62090296
C -21.41187300 0.00000000 -2.67028196
H -21.03009600 0.00000000 -3.68009696
N -22.76191500 0.00000000 -2.59004896
H -23.31262200 0.00000000 -3.39242896
H -23.20911000 0.00000000 -1.70453996
C -8.59011800 0.00000000 1.29847904
H -8.74225700 0.00000000 2.36809104
C -7.27224000 0.00000000 0.81581504
H -7.14074000 0.00000000 -0.25838196
C -6.14559200 0.00000000 1.59838404
H -6.25534100 0.00000000 2.67310404
C -4.85392800 0.00000000 1.06291204
H -4.76542300 0.00000000 -0.01565496
C -3.69133200 0.00000000 1.80007404
H -3.75762200 0.00000000 2.87829704
C -2.42870000 0.00000000 1.21213604
H -2.38413900 0.00000000 0.13087504
C -1.23111000 0.00000000 1.90148704
H -1.25327400 0.00000000 2.98149004
C 0.00000000 0.00000000 1.26203404
H 0.00000000 0.00000000 0.17985904
C 1.23111000 0.00000000 1.90148704
H 1.25327400 0.00000000 2.98149004
C 2.42870000 0.00000000 1.21213604
H 2.38413900 0.00000000 0.13087504
C 3.69133200 0.00000000 1.80007404
H 3.75762200 0.00000000 2.87829704
C 4.85392800 0.00000000 1.06291204
H 4.76542300 0.00000000 -0.01565496
C 6.14559200 0.00000000 1.59838404
H 6.25534100 0.00000000 2.67310404
C 7.27224000 0.00000000 0.81581504
H 7.14074000 0.00000000 -0.25838196
C 8.59011800 0.00000000 1.29847904
H 8.74225700 0.00000000 2.36809104
C 9.68028800 0.00000000 0.47306104
H 9.50672700 0.00000000 -0.59518396
C 11.02150400 0.00000000 0.90271204
H 11.21498400 0.00000000 1.96570804
C 12.07479100 0.00000000 0.03681104
H 11.85986700 0.00000000 -1.02394796
C 13.43660700 0.00000000 0.41290804
H 13.67080400 0.00000000 1.46778304
C 14.45237600 0.00000000 -0.49156796
H 14.19641400 0.00000000 -1.54329096
C 15.83228400 0.00000000 -0.17014396
H 16.10716200 0.00000000 0.87497404
C 16.80918300 0.00000000 -1.11195796
H 16.51139400 0.00000000 -2.15283496
C 18.20511300 0.00000000 -0.84798996
H 18.52233000 0.00000000 0.18509204
C 19.13870800 0.00000000 -1.82836396
H 18.79358700 0.00000000 -2.85479996
C 20.54854000 0.00000000 -1.63264696
H 20.92784600 0.00000000 -0.62090296
C 21.41187300 0.00000000 -2.67028196
H 21.03009600 0.00000000 -3.68009696
N 22.76191500 0.00000000 -2.59004896
H 23.31262200 0.00000000 -3.39242896
H 23.20911000 0.00000000 -1.70453996
end
basis "ao basis" cartesian print
H library "6-31G "
N library "6-31G"
C library "6-31G"
END
dft
mult 1
odft
XC m06
convergence nolevelshifting
cdft 23 23 charge 1.0
iterations 20000
end
task dft optimize
but the calculation ended with the following error .
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
!! There are insufficient internal variables: expected 233 got 234
!! Either AUTOZ failed or your geometry has changed so much that the
!! coordinates should be regenerated.
------------------------------------------------------------------------
geom_binvr: #indep variables incorrect 23300234
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
91: end
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error related to the specified geometry
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html
For further details see manual section:
Last System Error Message from Task 0:: Inappropriate ioctl for device
0:0:geom_binvr: #indep variables incorrect:: 23300234
(rank:0 hostname:shine-PC pid:28278):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
0: ARMCI aborting 0 (0).
0: ARMCI aborting 0 (0).
system error message: Invalid argument
plz help me .
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