Hi all,
how to over come problem...
Here is the input file
start Rhph3hco_eqph3co_m062x_6311gss
geometry units angstrom
Rh 1.70025195 -0.71788412 0.00000000
H 3.25025195 -0.71788412 0.00000000
P 1.70025195 -0.71788412 -2.35000000
H 2.36021778 0.42521139 -2.81666667
H 2.36021879 -1.86097904 -2.81666667
P 0.52525195 1.31727558 0.00000000
H -0.71456786 1.14032553 0.62572800
H 1.26445785 2.28291656 0.69362247
C 1.70025195 -0.71788412 2.02000000
C 0.69025195 -2.46725543 0.00000000
O 0.13255195 -3.43322017 -0.00000000
O 1.70025195 -0.71788412 3.13540000
H 0.38031929 -0.71788470 -2.81666667
H 0.32586585 1.74102021 -1.31935047
end
basis
O library 6-311g**
H library 6-311g**
C library 6-311g**
P library 6-311g**
Rh library "LANL2DZ_ECP"
end
ecp
Rh library "LANL2DZ_ECP"
end
dft
xc m06-2x
iterations 5000000
end
driver
maxiter 99
end
task dft optimize
task dft freq
output file
Total energy = -1020.912452
1-e energy = -2513.640413
2-e energy = 955.056483
HOMO = -0.249514
LUMO = -0.091518
Time after variat. SCF: 1.3
Time prior to 1st pass: 1.3
Integral file = ./Rhph3hco_eqph3co_m062x_6311gss.aoints.00
Record size in doubles = 65536 No. of integs per rec = 43688
Max. records in memory = 361 Max. records in file = 10574325
No. of bits per label = 8 No. of bits per value = 64
#quartets = 4.931D+06 #integrals = 9.024D+07 #direct = 0.0% #cached =100.0%
File balance: exchanges= 31 moved= 148 time= 0.0
Grid_pts file = ./Rhph3hco_eqph3co_m062x_6311gss.gridpts.00
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 12 Max. recs in file = 56391818
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 0.00 0
Stack Space remaining (MW): 13.11 13105821
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1022.3393223399 -1.56D+03 7.01D-02 4.62D+00 6.0
grid_quadv0b: cannot allocate Dmat 0
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
grid_quadv0b: cannot allocate Dmat 0
------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
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