start siosi3
memory 450 mb noverify
geometry units au noautoz noautosym noprint
O 0.000000 0.000000 0.000000 
Si 3.014576 0.000000 0.000000 
Si -2.508676 -1.669137 0.090355 
O 3.981166 -1.323122 -2.508935 
O 3.870273 2.910825 0.000000 
O 4.041116 -1.465033 2.376888 
O -2.655663 -3.328781 -2.400368 
O -2.480544 -3.435889 2.483573 
O -4.832471 0.280842 0.142363 
Si 5.637169 -3.319181 -4.029830 
Si 5.930953 4.953101 0.791790 
Si 5.468246 -2.250324 4.885188 
Si -7.654391 0.847590 1.014023 
Si -3.158194 -4.857247 5.026302 
Si -2.974151 -5.921535 -3.888964 
H 5.270061 -6.079998 -2.949279 
H 8.494671 -2.562004 -3.822741 
H 4.688562 -3.250915 -6.887353 
H 4.114112 -1.013523 7.254688 
H 5.390639 -5.229699 5.239395 
H 8.311107 -1.375146 4.719652 
H 5.236878 7.507709 -0.616368 
H 5.938739 5.355645 3.732678 
H 8.621652 4.058320 -0.087848 
H -1.107625 -8.007345 -2.844945 
H -5.765149 -6.871347 -3.589463 
H -2.308182 -5.365343 -6.772894 
H -2.645080 -3.056162 7.365261 
H -1.433339 -7.291917 5.351028 
H -6.013502 -5.704069 4.953988 
H -8.533456 3.346292 -0.391100 
H -7.795607 1.205101 3.957357 
H -9.424475 -1.395251 0.207369 
end

 
basis "ao basis" cartesian noprint
O s #  deMon-OXYGEN (621/41/1*)
     5222.9020000000       -0.0019363720
      782.5399000000       -0.0148506700
      177.2674000000       -0.0733187000
       49.5166900000       -0.2451162000
       15.6664400000       -0.4802847000
        5.1793600000       -0.3359427000
O s
       10.6014400000        0.0788058200
        0.9423171000       -0.5676952000
O s
        0.2774746000        1.0000000000
O p
       33.4241300000        0.0175603300
        7.6221710000        0.1076300000
        2.2382090000        0.3235255000
        0.6867300000        0.4832229000
O p
        0.1938135000        1.0000000000
O d
        0.8000000000        1.0000000000
Si s  # Si
    17268.5800000000       -0.0017973950
     2586.6510000000       -0.0137970400
      585.6364000000       -0.0687807200
      163.7736000000       -0.2352508000
       52.2670300000       -0.4766194000
       17.5416800000       -0.3507726000
Si s
       35.1241400000        0.0902137000
        3.5654230000       -0.5722548000
        1.2591470000       -0.5045537000
Si s
        1.9470140000       -0.1508352000
        0.2367573000        0.6745594000
Si s
        0.0858966400        1.0000000000
Si p
      159.6817000000       -0.0123932000
       37.2581700000       -0.0850800400
       11.4382500000       -0.2905513000
        3.8278340000       -0.4985588000
        1.2679000000       -0.3325624000
Si p
        0.5344095000       -0.2264369000
        0.1829031000       -0.5553035000
Si p
        0.0617872600        1.0000000000
Si d
        0.4500000000        1.0000000000
H s  # deMon-HYDROGEN (41/1*)
       50.9991800000        0.0096604760
        7.4832180000        0.0737288600
        1.7774680000        0.2958581000
        0.5193295000        0.7159053000
H s
        0.1541100000        1.0000000000
H p
        0.7500000000        1.0000000000
end

basis "cd basis" cartesian noprint
O s # deMon-OXYGEN (4,3)
     2000.00000000        1.0000000000
O s
      400.00000000        1.0000000000
O s
      100.00000000        1.0000000000
O s
       25.00000000        1.0000000000
O sp
        7.80000000        1.0000000000        1.0000000000
O sp
        1.56000000        1.0000000000        1.0000000000
O sp
        0.39000000        1.0000000000        1.0000000000
O d
        7.80000000        1.0000000000
O d
        1.56000000        1.0000000000
O d
        0.39000000        1.0000000000
Si s # deMon-SILICON (5,4)
     9830.00000000        1.0000000000
Si s
     1966.00000000        1.0000000000
Si s
      492.00000000        1.0000000000
Si s
      123.00000000        1.0000000000
Si s
       30.72000000        1.0000000000
Si sp
        9.60000000        1.0000000000        1.0000000000
Si sp
        1.92000000        1.0000000000        1.0000000000
Si sp
        0.48000000        1.0000000000        1.0000000000
Si sp
        0.12000000        1.0000000000        1.0000000000
Si d
        9.60000000        1.0000000000
Si d
        1.92000000        1.0000000000
Si d
        0.48000000        1.0000000000
Si d
        0.12000000        1.0000000000
H s  # deMon-HYDROGEN (3,1)
       45.00000000        1.0000000000
H s
        7.50000000        1.0000000000
H s
        0.30000000        1.0000000000
H sp
        1.50000000        1.0000000000        1.0000000000
H d
        1.50000000        1.0000000000
end
dft
noio
noprint "final vectors analysis" multipole
tolerances acccoul 10
convergence damp 70 ncydp 2
end
set tolguess 1d-5
#uncomment the following line in a cluster environment
#set dft:xcreplicated t

task dft