Dear all,
seemingly simple ONIOM input returns me the error below, any insights appreciated
title "chabazite ONIOM H+CH3OH"
echo
memory 18000 mb
permanent_dir /Users/jbaltrus/CH3SH_CHAB/chabH_CH3OH_NW
scratch_dir /Users/jbaltrus/CH3SH_CHAB/chabH_CH3OH_NW
geometry autoz redoautoz
C 0.508083616 -0.754582688 0.319995083
H 0.829999709 0.254490783 0.589958346
H 0.546744070 -1.376234269 1.227333001
H 1.230967925 -1.157714292 -0.405353524
O -0.800982796 -0.640777749 -0.213374796
H -1.097340453 -1.526676705 -0.456141299
H -2.071000000 -0.311000000 -0.294000000
O -3.021000000 -0.331000000 -0.484000000
Al -3.517000000 -2.072000000 -1.224000000
O -1.937000000 -2.776000000 -1.156000000
Si -1.027000000 -3.867000000 -0.349000000
O 0.498000000 -3.341000000 0.013000000
Si 2.118000000 -3.565000000 -0.055000000
O 2.968000000 -2.263000000 -0.611000000
Si 3.990000000 -1.053000000 -0.161000000
O 3.244000000 0.330000000 0.367000000
Si 3.485000000 1.856000000 0.952000000
O 2.120000000 2.770000000 1.124000000
Si 1.126000000 3.828000000 0.340000000
O -0.374000000 3.196000000 0.045000000
Si -1.986000000 3.435000000 -0.073000000
O -2.854000000 2.135000000 0.484000000
Si -3.947000000 1.011000000 0.064000000
O -4.791000000 0.581000000 1.355000000
Si -5.488000000 -0.249000000 2.614000000
O -5.150000000 -1.855000000 2.553000000
Si -5.193000000 -3.078000000 1.408000000
H -4.999000000 0.325000000 3.884000000
O -4.670000000 -2.634000000 -0.070000000
O -4.134000000 -1.748000000 -2.793000000
Si -4.884000000 -1.015000000 -4.029000000
H -4.252000000 -1.305000000 -5.335000000
O -4.893000000 0.655000000 -3.863000000
Si -5.324000000 1.777000000 -2.743000000
O -4.889000000 1.417000000 -1.174000000
O 8.313000000 -0.101000000 3.971000000
H 9.153000000 -2.468000000 3.895000000
H 2.042000000 -4.904000000 6.498000000
O 4.560000000 -3.199000000 3.140000000
O 2.518000000 -4.698000000 4.065000000
O 6.938000000 -1.990000000 2.846000000
O 4.398000000 -5.733000000 2.425000000
H 5.323000000 -5.676000000 2.588000000
Si 9.611000000 2.645000000 1.620000000
Si 7.916000000 1.468000000 4.090000000
H 8.386000000 2.058000000 5.259000000
O 8.619000000 2.194000000 2.796000000
O 10.534000000 1.239000000 1.178000000
H 11.467000000 1.326000000 1.257000000
Si -0.561000000 -6.880000000 -1.430000000
Si -2.311000000 -8.005000000 1.015000000
O -2.883000000 -6.565000000 1.518000000
H -3.326000000 -8.875000000 0.626000000
H -1.013000000 -7.326000000 -2.669000000
O -1.311000000 -7.671000000 -0.220000000
O -8.897000000 -3.215000000 -0.295000000
O -6.495000000 -1.444000000 -4.025000000
H -1.582000000 -9.871000000 4.431000000
H 3.365000000 -6.901000000 -2.211000000
Si 5.622000000 0.133000000 -2.703000000
Si 3.451000000 -4.335000000 2.812000000
O 4.898000000 -1.581000000 1.133000000
O 3.193000000 -7.019000000 0.295000000
O -0.873000000 -5.300000000 -1.190000000
O 2.469000000 -4.897000000 -0.984000000
O 7.238000000 0.022000000 -2.556000000
O 2.657000000 -3.873000000 1.499000000
Si 5.336000000 -1.835000000 2.675000000
Si 2.590000000 -6.528000000 -1.117000000
H 5.180000000 -0.303000000 -3.944000000
H 5.246000000 -8.086000000 1.591000000
O 0.624000000 -8.827000000 3.906000000
O 4.919000000 -0.659000000 -1.473000000
O 4.854000000 -0.540000000 3.536000000
O -2.455000000 3.670000000 -1.648000000
O -0.176000000 5.538000000 -5.098000000
O 1.790000000 4.343000000 -1.078000000
O 2.953000000 -8.002000000 2.916000000
Si 5.199000000 3.053000000 -1.513000000
Si 1.373000000 6.040000000 -4.977000000
Si 8.348000000 3.422000000 -1.241000000
O 5.278000000 1.703000000 -2.422000000
O 8.745000000 2.083000000 -2.064000000
H 2.054000000 5.840000000 -6.174000000
O 4.307000000 4.225000000 -2.188000000
O 6.734000000 3.543000000 -1.245000000
O 2.106000000 5.387000000 -3.702000000
O 1.439000000 8.562000000 -2.198000000
Al 2.804000000 4.983000000 -2.245000000
Si -1.476000000 -5.774000000 4.891000000
Si -8.401000000 -3.437000000 1.241000000
O 2.028000000 -7.010000000 5.120000000
Si -2.780000000 -5.039000000 2.079000000
O -8.768000000 -2.036000000 2.002000000
O -1.413000000 -7.375000000 4.591000000
O -4.218000000 -4.288000000 2.012000000
H -9.029000000 -4.531000000 1.824000000
O -2.176000000 -5.112000000 3.586000000
O -6.787000000 -3.544000000 1.296000000
Si 4.755000000 1.063000000 3.824000000
Al 10.134000000 -0.513000000 0.522000000
O 9.296000000 -0.134000000 -0.870000000
Si 8.783000000 0.452000000 -2.282000000
O 9.204000000 -1.109000000 1.774000000
Si 2.159000000 -8.403000000 4.256000000
O -2.408000000 4.790000000 0.799000000
O 0.909000000 5.182000000 1.305000000
Al 3.968000000 -7.444000000 1.711000000
O 8.868000000 3.149000000 0.295000000
H 4.014000000 1.364000000 4.958000000
O 4.141000000 1.701000000 2.471000000
Si -0.995000000 -8.760000000 3.831000000
H 9.600000000 0.111000000 -3.356000000
O -1.772000000 -4.227000000 1.100000000
O 0.080000000 -5.290000000 5.002000000
O 1.049000000 -7.036000000 -1.286000000
O -1.490000000 -8.595000000 2.291000000
Si 2.288000000 8.046000000 -0.942000000
Si 0.587000000 6.759000000 1.487000000
H 1.010000000 7.278000000 2.705000000
H 3.226000000 8.979000000 -0.514000000
O 1.374000000 7.512000000 0.261000000
O 4.530000000 2.617000000 -0.090000000
O 6.303000000 1.560000000 3.971000000
O 3.220000000 6.699000000 -1.517000000
H 4.154000000 6.815000000 -1.493000000
Si -8.114000000 -1.413000000 -4.056000000
Si -9.712000000 -2.572000000 -1.545000000
O -10.240000000 -1.116000000 -1.025000000
H -10.767000000 -3.393000000 -1.933000000
H -8.621000000 -1.880000000 -5.265000000
O -8.730000000 -2.246000000 -2.800000000
Si -8.538000000 1.560000000 -2.974000000
Si -1.790000000 5.597000000 -5.270000000
Si -3.384000000 4.301000000 -2.830000000
Si 1.678000000 -5.431000000 5.263000000
O -8.523000000 0.146000000 -3.785000000
Si 8.470000000 -1.515000000 3.148000000
O -4.005000000 5.686000000 -2.238000000
O -4.547000000 3.204000000 -3.099000000
H -9.212000000 2.563000000 -3.660000000
H -2.188000000 5.260000000 -6.557000000
O -6.975000000 1.935000000 -2.734000000
O -2.516000000 4.675000000 -4.145000000
Si -2.325000000 8.487000000 -3.988000000
Si 0.826000000 8.894000000 -3.683000000
O -2.208000000 7.130000000 -4.879000000
O 1.254000000 7.643000000 -4.622000000
H 1.331000000 10.109000000 -4.134000000
H -2.968000000 9.514000000 -4.671000000
O -0.794000000 8.899000000 -3.611000000
Si -8.707000000 -0.434000000 2.286000000
Si -10.122000000 0.405000000 -0.451000000
H -11.372000000 0.990000000 -0.262000000
O -9.315000000 0.280000000 0.956000000
Si -2.549000000 6.378000000 1.132000000
Si -4.011000000 7.184000000 -1.604000000
H -5.290000000 7.702000000 -1.443000000
O -3.239000000 7.047000000 -0.177000000
O -9.249000000 1.232000000 -1.547000000
O -7.128000000 -0.074000000 2.430000000
O -3.124000000 8.081000000 -2.632000000
O -1.015000000 6.915000000 1.275000000
H -3.284000000 6.621000000 2.285000000
H -9.417000000 -0.070000000 3.426000000
H 2.788000000 -9.396000000 5.003000000
H 8.961000000 4.570000000 -1.734000000
H 10.561000000 3.560000000 2.066000000
H 11.444000000 -1.081000000 0.364000000
H -2.167000000 -5.484000000 6.062000000
end
dft; grid fine; convergence gradient 1e-6 density 1e-6; xc b3lyp; end
scf; thresh 1e-6; end
basis 6-31+g**
end
basis 3-21G
end
oniom
high dft basis 6-31+g**
low scf basis 3-21G
model 34 27 96 0.96 27 99 0.96 25 161 0.96 11 114 0.96 11 64 0.96 13 65 0.96 13 67 0.96 15 62 0.96 15 73 0.96 17 111 0.96 17 123 0.96 19 77 0.96 19 107 0.96 21 75 0.96 21 106 0.96 31 57 0.96 34 143 0.96 34 140 0.96
end
driver
maxiter 400
end
task oniom optimize
task oniom freq
NWChem Geometry Optimization
----------------------------
chabazite ONIOM H+CH3OH
------------------------------------------------------------------------
hnd_opt: no geometry 911
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
0:0:hnd_opt: no geometry:: 911
(rank:0 hostname:compute-14-390.local pid:23498):ARMCI DASSERT fail. ../../ga-5-2/armci/src/common/armci.c:ARMCI_Error():208 cond:0
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