error with pd and its STO input and output, Should I add "vectors output h2o.mo"Thank you very much!


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1:01:10 AM PST - Thu, Dec 1st 2016
input
echo
start Pd26sto
scratch_dir /home/Else/Nwchem
permanent_dir /home/Else/Nwchem
memory stack 20000 mb heap 10000 mb global 40000 mb noverify
charge 0
title Pd26
geometry
Pd 0.0000000 0.0000000 -2.3898578
Pd -2.3559749 1.3484216 -2.2197693
Pd -2.3559749 -1.3484216 -2.2197693
Pd 0.0102201 -2.7145449 -2.2197693
Pd 2.3457548 -1.3661234 -2.2197693
Pd 2.3457548 1.3661234 -2.2197693
Pd 0.0102201 2.7145449 -2.2197693
Pd -1.5538225 0.0000000 0.0000000
Pd -1.6177914 -2.8020968 0.0000000
Pd 0.7769112 -1.3456498 0.0000000
Pd 0.7769112 1.3456498 0.0000000
Pd -1.6177914 2.8020968 0.0000000
Pd -3.8963130 1.3540399 0.0000000
Pd -3.8963130 -1.3540399 0.0000000
Pd 3.1207894 -2.6972861 0.0000000
Pd 3.1207894 2.6972861 0.0000000
Pd 3.2355827 0.0000000 0.0000000
Pd 0.7755236 -4.0513260 0.0000000
Pd 0.7755236 4.0513260 0.0000000
Pd 0.0000000 0.0000000 2.3898578
Pd -2.3559749 1.3484216 2.2197693
Pd -2.3559749 -1.3484216 2.2197693
Pd 0.0102201 -2.7145449 2.2197693
Pd 2.3457548 -1.3661234 2.2197693
Pd 2.3457548 1.3661234 2.2197693
Pd 0.0102201 2.7145449 2.2197693
end

BASIS "ao basis" PRINT
Pd S
  4545.1602690              0.1543289673     

   827.9066168              0.5353281423     

   224.0638402              0.4446345422
Pd SP
   396.4889433             -0.0999672292           0.1559162750     

    92.13550365             0.3995128261           0.6076837186     

    29.96532535             0.7001154689           0.3919573931
Pd SP
    46.41945097            -0.2277635023           0.0049515111     

    14.15941211             0.2175436044           0.5777664691     

     5.463141383            0.9166769611           0.4846460366
Pd SP
     4.919104589           -0.3306100626          -0.1283927634     

     1.915473830            0.0576109533           0.5852047641     

     0.8431962954           1.1557874500           0.5439442040
Pd SP
     0.4370804803          -0.3842642607          -0.3481691526     

     0.2353408164          -0.1972567438           0.6290323690     

     0.1039541771           1.3754955120           0.6662832743
Pd D
    46.41945097             0.2197679508     

    14.15941211             0.6555473627     

     5.463141383            0.2865732590
Pd D
     3.025977448            0.1250662138     

     1.178299934            0.6686785577     

     0.5186905316           0.3052468245
END

dft
direct
rodft
grid xfine
xc PBE0
mult 9
maxiter 999
sym D3h
smear
convergence damp 45 ncydp 0 dampon 1d99 dampoff 1d-4 lshift 0.5
end

set quickguess t
task dft optimize