Please try the input below
scratch_dir /scratch/wardce01
Title "dioxetane_R_SR_1295_9s_15_HF-TZ-opt-2"
Start dioxetane_R_SR_1295_9s_15_HF-TZ-opt-2
echo
Memory 200 mw
charge 0
geometry
N 1.35034 0.316493 -1.48320
C 0.755821 -0.901158 -1.07358
C 0.455453 -2.00724 -1.83380
H 0.721591 -2.05972 -2.88101
C -0.207465 -3.08220 -1.23328
H -0.435153 -3.94694 -1.83718
C -0.566570 -3.03734 0.105361
O -1.21005 -4.02516 0.767250
C -0.257056 -1.90610 0.867316
H -0.530552 -1.89639 1.91300
C 0.400952 -0.855970 0.273371
C 0.895834 0.448054 0.865073
C -1.52699 -5.21327 0.101085
H -2.01818 -5.85044 0.831656
H -0.630955 -5.71868 -0.267187
H -2.21053 -5.03674 -0.733122
C 1.70325 1.02999 -0.299096
O 2.87472 0.584356 0.378269
H 1.74237 2.10326 -0.456297
H 2.07924 0.245255 -2.16835
O 2.13992 0.268657 1.54877
C -0.0799165 1.27784 1.67523
H -0.310678 0.730071 2.59357
C -1.38856 1.60523 0.954564
H 0.416906 2.20133 1.97421
H -2.01242 2.19567 1.61990
H -1.93002 0.691462 0.712226
N -1.21431 2.36062 -0.271339
H -1.06458 1.86565 -1.12418
C -1.19504 3.71696 -0.288277
C -0.973048 4.34888 -1.64431
O -1.32447 4.37640 0.705112
H -1.32547 3.72297 -2.46423
H 0.0962367 4.52724 -1.77775
H -1.48096 5.31007 -1.66671
end
ecce_print /home/wardce01/nwchem_run/Melatonin_Kladna_gas/Melatonin_Kladna_gas_1/HF-TZ-opt/dioxetane_R_SR_1295_9s_15_HF-TZ-opt-5/ecce.out
basis "ao basis" spherical print
H S
33.870000000000 0.006068000000
5.095000000000 0.045308000000
1.159000000000 0.202822000000
H S
0.325800000000 1.000000000000
H S
0.102700000000 1.000000000000
H P
1.407000000000 1.000000000000
H P
0.388000000000 1.000000000000
H D
1.057000000000 1.000000000000
O S
15330.000000000000 0.000508000000 -0.000115000000
2299.000000000000 0.003929000000 -0.000895000000
522.400000000000 0.020243000000 -0.004636000000
147.300000000000 0.079181000000 -0.018724000000
47.550000000000 0.230687000000 -0.058463000000
16.760000000000 0.433118000000 -0.136463000000
6.207000000000 0.350260000000 -0.175740000000
0.688200000000 -0.008154000000 0.603418000000
O S
1.752000000000 1.000000000000
O S
0.238400000000 1.000000000000
O P
34.460000000000 0.015928000000
7.749000000000 0.099740000000
2.280000000000 0.310492000000
O P
0.715600000000 1.000000000000
O P
0.214000000000 1.000000000000
O D
2.314000000000 1.000000000000
O D
0.645000000000 1.000000000000
O F
1.428000000000 1.000000000000
N S
11420.000000000000 0.000523000000 -0.000115000000
1712.000000000000 0.004045000000 -0.000895000000
389.300000000000 0.020775000000 -0.004624000000
110.000000000000 0.080727000000 -0.018528000000
35.570000000000 0.233074000000 -0.057339000000
12.540000000000 0.433501000000 -0.132076000000
4.644000000000 0.347472000000 -0.172510000000
0.511800000000 -0.008508000000 0.599944000000
N S
1.293000000000 1.000000000000
N S
0.178700000000 1.000000000000
N P
26.630000000000 0.014670000000
5.948000000000 0.091764000000
1.742000000000 0.298683000000
N P
0.555000000000 1.000000000000
N P
0.172500000000 1.000000000000
N D
1.654000000000 1.000000000000
N D
0.469000000000 1.000000000000
N F
1.093000000000 1.000000000000
C S
8236.000000000000 0.000531000000 -0.000113000000
1235.000000000000 0.004108000000 -0.000878000000
280.800000000000 0.021087000000 -0.004540000000
79.270000000000 0.081853000000 -0.018133000000
25.590000000000 0.234817000000 -0.055760000000
8.997000000000 0.434401000000 -0.126895000000
3.319000000000 0.346129000000 -0.170352000000
0.364300000000 -0.008983000000 0.598684000000
C S
0.905900000000 1.000000000000
C S
0.128500000000 1.000000000000
C P
18.710000000000 0.014031000000
4.133000000000 0.086866000000
1.200000000000 0.290216000000
C P
0.382700000000 1.000000000000
C P
0.120900000000 1.000000000000
C D
1.097000000000 1.000000000000
C D
0.318000000000 1.000000000000
C F
0.761000000000 1.000000000000
END
dft
xc hfexch
vectors input atomic output dft.mos
convergence energy 1d-8
direct
end
task dft ignore
scf
RHF
direct
nopen 0
maxiter 200
vectors input atomic output hf.mos
end
driver
default
maxiter 100
end
task scf optimize
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