antiferromagnetic coupling
Just Got Here
10:18:38 PM PST - Wed, Jan 13th 2016
Hi,

I am trying to get previously reported (by other codes) antiferromagnetic state for the icosahedral Fe_13 cluster with nwchem, where the centrel atom couples antiferromagnetically with the surface atoms. However, I am failing consistently. The problem is that energy is not converging with fragment molecular orbitals.

Here is my input file and I will appreciate any advice.


echo

start molecule
memory total 4 GB

title "Title"
charge 0

geometry ico units angstroms print xyz noautosym
Fe     -0.00100206     0.00133401     0.00045323

Fe      1.82985810     1.35666429     0.73074913

Fe     -1.83913623    -0.42791020     1.43351191

Fe     -0.47052055     1.85235404     1.50989083

Fe      0.28819443     2.19767280    -0.98554175

Fe      1.98106379    -1.17799630     0.66511492

Fe      0.48666317    -0.20250684     2.37034195

Fe     -1.95007828     1.33933627    -0.39616680

Fe     -0.52359503     0.30245996    -2.34834578

Fe      1.82103339     0.10691604    -1.52506211

Fe      0.48038006    -1.92315065    -1.40057508

Fe     -0.25222278    -2.23551426     0.90949934

Fe     -1.85063801    -1.18965917    -0.96386978
end
geometry cen units angstroms print xyz noautosym
Fe     -0.00100206     0.00133401     0.00045323
end
geometry surface units angstroms print xyz noautosym
Fe      1.82985810     1.35666429     0.73074913

Fe     -1.83913623    -0.42791020     1.43351191

Fe     -0.47052055     1.85235404     1.50989083

Fe      0.28819443     2.19767280    -0.98554175

Fe      1.98106379    -1.17799630     0.66511492

Fe      0.48666317    -0.20250684     2.37034195

Fe     -1.95007828     1.33933627    -0.39616680

Fe     -0.52359503     0.30245996    -2.34834578

Fe      1.82103339     0.10691604    -1.52506211

Fe      0.48038006    -1.92315065    -1.40057508

Fe     -0.25222278    -2.23551426     0.90949934

Fe     -1.85063801    -1.18965917    -0.96386978
end

basis spherical
  * library stuttgart_rsc_1997_ecp
end

ecp
  * library stuttgart_rsc_1997_ecp
end

set geometry cen
dft
xc becke88 lyp

mult -5

vectors input atomic output center.movecs

iterations 555

convergence energy 1e-5
end
task dft

set geometry surface
dft
direct

xc becke88 lyp

mult 41

vectors input atomic output surface.movecs

iterations 777

convergence energy 1e-5
end
task dft

set geometry ico
dft
direct

xc becke88 lyp

mult 37

vectors input fragment center.movecs surface.movecs output ico.movecs

iterations 777

convergence energy 1e-5
end
task dft

dft
direct

 xc becke88 lyp

 mult 37

 iterations 777

 vectors input ico.movecs output ico-dft.movecs

convergence energy 1e-5
end

driver
maxiter 333
end

task dft optimize

Forum Vet
5:37:18 PM PST - Thu, Jan 14th 2016
Ali,
Your fragment guess is likely to get in trouble because of linear dependencies.
To avoid this you have two options
1) Ask NWChem to avoid to treat the linear dependencies (I would not suggest this option) or
2) Modify the basis set to avoid the linear dependence problem. To be more clear, I am suggesting you to
modify the iron basis set by deleting the most diffuse p function, and splitting a contraction of 2 gaussian in 2 separate (single gaussian) contractions 
Fe    S
     20.5130280              0.2347140
      9.7767920             -0.8775270
      4.5735990             -0.3416360
Fe    S
      1.9499100              1.0000000
Fe    S
      0.7664880              1.0000000
Fe    S
      0.1007980              1.0000000
Fe    S
      0.0375160              1.0000000
Fe    S
      0.0100000              1.0000000
Fe    P
     63.1253260              0.0271470
     11.6568550             -1.0118750
Fe    P
      5.1786610              0.2151680
Fe P
      2.0355320              0.8250950
Fe    P
      0.7088180              1.0000000 
Fe    P
      0.1101680              1.0000000
#Fe    P
#      0.0294440              1.0000000       
Fe    D
     33.6667900              0.0365290
     10.2356950              0.1828250
      3.4664880              0.4370690
      1.1272960              0.5751780
Fe    D
      0.3082470              1.0000000
Fe    D
      0.0800000              1.0000000
Fe    F
      2.0000000              1.0000000


Cheers, Edo

Clicked A Few Times
7:55:54 AM PST - Fri, Jan 15th 2016
rings
Hi

I'm doing a sequence of geometry optimizations of nano magnetic molecule Cr8. I got message "driver: task_gradient failed" in file output.Please help me.

your Sincerely yalda
argument 1 = cr8v1
Unable to open cr8v1 --- appending .nw
======================== echo of input deck ========================
title "croum cc-pahlrichs_vdz SCF geometry optimization"
echo
geometry noautoz
Cr 4.83000000 18.26000000 5.06700000
Cr 6.05800000 16.08500000 2.77700000
Cr 6.70500000 16.20100000 -0.56700000
Cr 6.02500000 18.38500000 -3.02500000
Cr 5.52400000 21.70900000 -3.12700000
Cr 4.15300000 23.86000000 -0.92300000
Cr 3.82700000 23.84100000 2.46000000
Cr 3.84800000 21.49900000 4.91200000
F 5.00000000 17.59800000 3.28400000
F 6.62200000 16.99600000 1.18100000
F 5.74400000 17.70300000 -1.27000000
F 6.17700000 20.13300000 -2.26400000
F 4.47000000 22.09100000 -1.57500000
F 4.68200000 23.27600000 0.83500000
F 3.67600000 22.02700000 3.07700000
F 4.97900000 20.04800000 4.39300000
O 6.78000000 18.20900000 5.30200000
O 7.60400000 16.82000000 3.74700000
O 5.47000000 15.03100000 4.30900000
O 4.62300000 16.45200000 5.80600000
O 4.43400000 15.47800000 1.85400000
O 4.93100000 15.39600000 -0.32300000
O 7.20200000 14.56000000 2.31200000
O 7.74300000 14.70600000 0.14000000
O 8.40600000 17.11700000 -0.91200000
O 7.97000000 18.18400000 -2.84000000
O 6.78500000 15.27600000 -2.29100000
O 5.83900000 16.60100000 -3.82100000
O 3.97200000 20.76000000 -3.87500000
O 4.09200000 18.60600000 -3.25200000
O 6.38000000 19.05500000 -4.83000000
O 6.60900000 21.29400000 -4.70000000
O 7.03600000 22.73800000 -2.42300000
O 6.01200000 24.39400000 -1.30800000
O 4.90300000 23.30000000 -4.08800000
O 3.59300000 24.48300000 -2.70300000
O 4.02300000 25.69700000 1.92500000
O 3.86200000 25.69600000 -0.31600000
O 2.07400000 23.61900000 1.63900000
O 2.31000000 23.30300000 -0.57000000
O 2.94600000 24.56700000 4.04300000
O 2.67100000 22.92700000 5.53200000
O 5.57500000 24.00000000 3.33700000
O 5.41900000 22.65500000 5.12500000
O 2.23100000 20.40500000 4.76300000
O 2.87400000 18.27600000 4.89700000
O 4.68600000 18.90000000 6.91100000
O 4.02200000 21.01600000 6.80500000
C 7.71900000 17.65500000 4.68800000
C 4.87200000 15.29200000 5.37600000
C 4.11700000 15.50500000 0.62900000
C 7.90300000 14.25900000 1.31400000
C 8.73000000 17.83300000 -1.90000000
C 6.26200000 15.48900000 -3.41500000
C 3.47600000 19.61000000 -3.70900000
C 6.76000000 20.17600000 -5.27300000
C 7.02500000 23.84500000 -1.81900000
C 4.07900000 24.21900000 -3.83500000
C 4.03300000 26.27100000 0.79500000
C 1.68300000 23.18300000 0.51700000
C 2.51400000 24.10200000 5.13300000
C 6.00800000 23.51800000 4.41100000
C 4.38800000 20.00300000 7.42600000
C 2.00600000 19.17200000 4.84500000
H 6.16962115 14.65568490 -4.07979478
H 4.54536315 14.46555159 5.97197935
H 8.71312283 17.91279322 4.98827063
H 6.95948588 23.86738842 4.75378616
H 4.19976588 27.32783792 0.78148114
H 7.95701545 24.36347468 -1.73279554
H 4.45422248 20.07944528 8.49120923
H 1.96825662 24.76753525 5.76870984
H 0.98203193 18.86277020 4.87268262
H 3.76377082 24.82991892 -4.65494429
H 8.70336396 13.56598295 1.46906417
H 9.74377315 18.17268023 -1.94220589
H 7.25573994 20.18002978 -6.22122238
H 2.44911228 19.47509667 -3.97770561
H 0.74391515 22.67092139 0.48880153
H 3.08237176 15.62947874 0.38620494
end
basis
cr library ahlrichs_vtz
f library ahlrichs_vdz
n library ahlrichs_vdz
c library ahlrichs_vdz
o library ahlrichs_vdz
h library ahlrichs_vdz
end
dft
direct
xc b3lyp
print "information"
end
set geometry:actlist 1:64
task dft optimize
====================================================================
Northwest Computational Chemistry Package (NWChem) 6.6

convergence iter energy DeltaE RMS-Dens Diis-err time
----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -12173.8522960751 -3.21D+04 2.26D-02 5.80D+01 43.7
Grid integrated density: 632.000730589235
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 2 -12016.7646082068 1.57D+02 1.13D-02 1.72D+03 75.1
Grid integrated density: 632.000763579225
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 3 -12126.0210063723 -1.09D+02 5.71D-03 6.20D+02 107.0
Grid integrated density: 632.000767075167
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 4 -12153.4664582258 -2.74D+01 8.70D-03 2.63D+02 139.8
Grid integrated density: 632.000761692067
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 5 -12170.5346824699 -1.71D+01 4.47D-03 8.51D+01 172.7
Grid integrated density: 632.000736748784
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 6 -12175.4721315112 -4.94D+00 3.56D-03 2.48D+01 205.0
Grid integrated density: 632.000726726922
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 7 -12177.2973142383 -1.83D+00 2.17D-03 5.86D+00 236.8
Grid integrated density: 632.000725354871
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 8 -12177.3612609927 -6.39D-02 1.23D-03 5.93D+00 268.4
Grid integrated density: 632.000723862264
Requested integration accuracy: 0.10E-05
Resetting Diis
d= 0,ls=0.5,diis 9 -12177.3646237781 -3.36D-03 8.14D-04 5.99D+00 300.7
Grid integrated density: 632.000719154408
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 10 -12177.3088166840 5.58D-02 9.11D-03 6.75D+00 340.9
Grid integrated density: 632.000709090866
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 11 -12165.5517606354 1.18D+01 1.59D-03 1.43D+02 380.5
Grid integrated density: 632.000709367218
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 12 -12167.9777969842 -2.43D+00 1.13D-03 9.66D+01 419.9
Grid integrated density: 632.000711136854
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 13 -12170.3060126876 -2.33D+00 7.45D-04 7.60D+01 459.6
Grid integrated density: 632.000711997621
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 14 -12171.6769849906 -1.37D+00 3.93D-04 6.54D+01 499.9
Grid integrated density: 632.000712358795
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 15 -12172.0755527653 -3.99D-01 3.29D-04 6.16D+01 540.6
Grid integrated density: 632.000712629240
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 16 -12172.4370651068 -3.62D-01 3.28D-04 5.82D+01 580.4
Grid integrated density: 632.000712792887
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 17 -12172.8721674975 -4.35D-01 4.15D-04 5.44D+01 621.4
Grid integrated density: 632.000713032789
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 18 -12173.3814633723 -5.09D-01 4.92D-04 4.99D+01 662.0
Grid integrated density: 632.000713966532
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 19 -12173.8531654767 -4.72D-01 3.67D-04 4.54D+01 701.6
Grid integrated density: 632.000712690950
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 20 -12173.9222160837 -6.91D-02 9.05D-03 4.56D+01 741.4
Grid integrated density: 632.000715326167
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 21 -12171.2154617033 2.71D+00 2.37D-03 1.11D+02 781.4
Grid integrated density: 632.000717325894
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 22 -12175.1442832953 -3.93D+00 1.41D-03 4.12D+01 820.8
Grid integrated density: 632.000715920188
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 23 -12176.6543001533 -1.51D+00 1.14D-03 2.01D+01 860.6
Grid integrated density: 632.000715606592
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 24 -12177.3815262957 -7.27D-01 5.73D-04 8.82D+00 900.3
Grid integrated density: 632.000714370179
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 25 -12177.5258368787 -1.44D-01 7.21D-04 6.79D+00 940.3
Grid integrated density: 632.000714584657
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 26 -12177.2523054193 2.74D-01 4.62D-04 1.13D+01 979.2
Grid integrated density: 632.000714994362
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 27 -12177.0116558493 2.41D-01 7.78D-04 1.48D+01 1019.0
Grid integrated density: 632.000715801477
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 28 -12176.3000521372 7.12D-01 8.03D-04 2.49D+01 1058.4
Grid integrated density: 632.000716447040
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 29 -12175.4943676593 8.06D-01 6.43D-04 3.52D+01 1098.5
Grid integrated density: 632.000716745786
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 30 -12174.7595229122 7.35D-01 5.60D-04 4.33D+01 1139.6
Grid integrated density: 632.000717517363
Requested integration accuracy: 0.10E-05
Calculation failed to converge

Total DFT energy = -12175.394034932382
One electron energy = -56577.666461615336
Coulomb energy25307.257820426723
Exchange-Corr. energy = -840.075324937708
Nuclear repulsion energy = 19935.089931193939
Numeric. integr. density = 632.000717517363
Total iterative time = 1167.0s
DFT Final Molecular Orbital Analysis

Clicked A Few Times
8:03:52 AM PST - Fri, Jan 15th 2016
rings
Quote:YALDA88 Jan 15th 2:55 pm
Hi

I'm doing a sequence of geometry optimizations of nano magnetic molecule Cr8. I got message "driver: task_gradient failed" in file output.Please help me.

your Sincerely yalda
argument 1 = cr8v1
Unable to open cr8v1 --- appending .nw
======================== echo of input deck ========================
title "croum cc-pahlrichs_vdz SCF geometry optimization"
echo
geometry noautoz
Cr 4.83000000 18.26000000 5.06700000
Cr 6.05800000 16.08500000 2.77700000
Cr 6.70500000 16.20100000 -0.56700000
Cr 6.02500000 18.38500000 -3.02500000
Cr 5.52400000 21.70900000 -3.12700000
Cr 4.15300000 23.86000000 -0.92300000
Cr 3.82700000 23.84100000 2.46000000
Cr 3.84800000 21.49900000 4.91200000
F 5.00000000 17.59800000 3.28400000
F 6.62200000 16.99600000 1.18100000
F 5.74400000 17.70300000 -1.27000000
F 6.17700000 20.13300000 -2.26400000
F 4.47000000 22.09100000 -1.57500000
F 4.68200000 23.27600000 0.83500000
F 3.67600000 22.02700000 3.07700000
F 4.97900000 20.04800000 4.39300000
O 6.78000000 18.20900000 5.30200000
O 7.60400000 16.82000000 3.74700000
O 5.47000000 15.03100000 4.30900000
O 4.62300000 16.45200000 5.80600000
O 4.43400000 15.47800000 1.85400000
O 4.93100000 15.39600000 -0.32300000
O 7.20200000 14.56000000 2.31200000
O 7.74300000 14.70600000 0.14000000
O 8.40600000 17.11700000 -0.91200000
O 7.97000000 18.18400000 -2.84000000
O 6.78500000 15.27600000 -2.29100000
O 5.83900000 16.60100000 -3.82100000
O 3.97200000 20.76000000 -3.87500000
O 4.09200000 18.60600000 -3.25200000
O 6.38000000 19.05500000 -4.83000000
O 6.60900000 21.29400000 -4.70000000
O 7.03600000 22.73800000 -2.42300000
O 6.01200000 24.39400000 -1.30800000
O 4.90300000 23.30000000 -4.08800000
O 3.59300000 24.48300000 -2.70300000
O 4.02300000 25.69700000 1.92500000
O 3.86200000 25.69600000 -0.31600000
O 2.07400000 23.61900000 1.63900000
O 2.31000000 23.30300000 -0.57000000
O 2.94600000 24.56700000 4.04300000
O 2.67100000 22.92700000 5.53200000
O 5.57500000 24.00000000 3.33700000
O 5.41900000 22.65500000 5.12500000
O 2.23100000 20.40500000 4.76300000
O 2.87400000 18.27600000 4.89700000
O 4.68600000 18.90000000 6.91100000
O 4.02200000 21.01600000 6.80500000
C 7.71900000 17.65500000 4.68800000
C 4.87200000 15.29200000 5.37600000
C 4.11700000 15.50500000 0.62900000
C 7.90300000 14.25900000 1.31400000
C 8.73000000 17.83300000 -1.90000000
C 6.26200000 15.48900000 -3.41500000
C 3.47600000 19.61000000 -3.70900000
C 6.76000000 20.17600000 -5.27300000
C 7.02500000 23.84500000 -1.81900000
C 4.07900000 24.21900000 -3.83500000
C 4.03300000 26.27100000 0.79500000
C 1.68300000 23.18300000 0.51700000
C 2.51400000 24.10200000 5.13300000
C 6.00800000 23.51800000 4.41100000
C 4.38800000 20.00300000 7.42600000
C 2.00600000 19.17200000 4.84500000
H 6.16962115 14.65568490 -4.07979478
H 4.54536315 14.46555159 5.97197935
H 8.71312283 17.91279322 4.98827063
H 6.95948588 23.86738842 4.75378616
H 4.19976588 27.32783792 0.78148114
H 7.95701545 24.36347468 -1.73279554
H 4.45422248 20.07944528 8.49120923
H 1.96825662 24.76753525 5.76870984
H 0.98203193 18.86277020 4.87268262
H 3.76377082 24.82991892 -4.65494429
H 8.70336396 13.56598295 1.46906417
H 9.74377315 18.17268023 -1.94220589
H 7.25573994 20.18002978 -6.22122238
H 2.44911228 19.47509667 -3.97770561
H 0.74391515 22.67092139 0.48880153
H 3.08237176 15.62947874 0.38620494
end
basis
cr library ahlrichs_vtz
f library ahlrichs_vdz
n library ahlrichs_vdz
c library ahlrichs_vdz
o library ahlrichs_vdz
h library ahlrichs_vdz
end
dft
direct
xc b3lyp
print "information"
end
set geometry:actlist 1:64
task dft optimize
====================================================================
Northwest Computational Chemistry Package (NWChem) 6.6

convergence iter energy DeltaE RMS-Dens Diis-err time
----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -12173.8522960751 -3.21D+04 2.26D-02 5.80D+01 43.7
Grid integrated density: 632.000730589235
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 2 -12016.7646082068 1.57D+02 1.13D-02 1.72D+03 75.1
Grid integrated density: 632.000763579225
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 3 -12126.0210063723 -1.09D+02 5.71D-03 6.20D+02 107.0
Grid integrated density: 632.000767075167
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 4 -12153.4664582258 -2.74D+01 8.70D-03 2.63D+02 139.8
Grid integrated density: 632.000761692067
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 5 -12170.5346824699 -1.71D+01 4.47D-03 8.51D+01 172.7
Grid integrated density: 632.000736748784
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 6 -12175.4721315112 -4.94D+00 3.56D-03 2.48D+01 205.0
Grid integrated density: 632.000726726922
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 7 -12177.2973142383 -1.83D+00 2.17D-03 5.86D+00 236.8
Grid integrated density: 632.000725354871
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 8 -12177.3612609927 -6.39D-02 1.23D-03 5.93D+00 268.4
Grid integrated density: 632.000723862264
Requested integration accuracy: 0.10E-05
Resetting Diis
d= 0,ls=0.5,diis 9 -12177.3646237781 -3.36D-03 8.14D-04 5.99D+00 300.7
Grid integrated density: 632.000719154408
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 10 -12177.3088166840 5.58D-02 9.11D-03 6.75D+00 340.9
Grid integrated density: 632.000709090866
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 11 -12165.5517606354 1.18D+01 1.59D-03 1.43D+02 380.5
Grid integrated density: 632.000709367218
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 12 -12167.9777969842 -2.43D+00 1.13D-03 9.66D+01 419.9
Grid integrated density: 632.000711136854
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 13 -12170.3060126876 -2.33D+00 7.45D-04 7.60D+01 459.6
Grid integrated density: 632.000711997621
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 14 -12171.6769849906 -1.37D+00 3.93D-04 6.54D+01 499.9
Grid integrated density: 632.000712358795
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 15 -12172.0755527653 -3.99D-01 3.29D-04 6.16D+01 540.6
Grid integrated density: 632.000712629240
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 16 -12172.4370651068 -3.62D-01 3.28D-04 5.82D+01 580.4
Grid integrated density: 632.000712792887
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 17 -12172.8721674975 -4.35D-01 4.15D-04 5.44D+01 621.4
Grid integrated density: 632.000713032789
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 18 -12173.3814633723 -5.09D-01 4.92D-04 4.99D+01 662.0
Grid integrated density: 632.000713966532
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 19 -12173.8531654767 -4.72D-01 3.67D-04 4.54D+01 701.6
Grid integrated density: 632.000712690950
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 20 -12173.9222160837 -6.91D-02 9.05D-03 4.56D+01 741.4
Grid integrated density: 632.000715326167
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 21 -12171.2154617033 2.71D+00 2.37D-03 1.11D+02 781.4
Grid integrated density: 632.000717325894
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 22 -12175.1442832953 -3.93D+00 1.41D-03 4.12D+01 820.8
Grid integrated density: 632.000715920188
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 23 -12176.6543001533 -1.51D+00 1.14D-03 2.01D+01 860.6
Grid integrated density: 632.000715606592
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 24 -12177.3815262957 -7.27D-01 5.73D-04 8.82D+00 900.3
Grid integrated density: 632.000714370179
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 25 -12177.5258368787 -1.44D-01 7.21D-04 6.79D+00 940.3
Grid integrated density: 632.000714584657
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 26 -12177.2523054193 2.74D-01 4.62D-04 1.13D+01 979.2
Grid integrated density: 632.000714994362
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 27 -12177.0116558493 2.41D-01 7.78D-04 1.48D+01 1019.0
Grid integrated density: 632.000715801477
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 28 -12176.3000521372 7.12D-01 8.03D-04 2.49D+01 1058.4
Grid integrated density: 632.000716447040
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 29 -12175.***************D-01 6.43D-04 3.52D+01 1098.5
Grid integrated density: 632.000716745786
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 30 -12174.7595229122 7.35D-01 5.60D-04 4.33D+01 1139.6
Grid integrated density: 632.000717517363
Requested integration accuracy: 0.10E-05
Calculation failed to converge

Total DFT energy = -12175.394034932382
One electron energy = -56577.666461615336
Coulomb energy25307.257820426723
Exchange-Corr. energy = -840.075324937708
Nuclear repulsion energy = 19935.089931193939
Numeric. integr. density = 632.000717517363
Total iterative time = 1167.0s
DFT Final Molecular Orbital Analysis


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