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*-------------------------------------------------------------------------------
* Molecule:H2O
* Basis:cc-pVDZ
* Symmetry: With symmetry
* Features tested: SEW,DFT,ALASKA,Numerical_Gradient,SlapAf
* Responsible person: J.W. Krogh 060303
* Comments: Test of geometry optimization using numerical gradients and DFT
*-------------------------------------------------------------------------------
&GATEWAY &END
Title
The integrals Generated: Thu Feb 16 16:00:33 2006
Symmetry
X Y
Basis Set
H.cc-pVDZ.Dunning.4s1p.2s1p..
H1 0.000000 1.430201 1.545520
End of Basis Set
Basis Set
O.cc-pVDZ.Dunning.9s4p1d.3s2p1d.
O1 0.000000 0.000000 0.402242
End of Basis Set
NoCD
End of Input
>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
&SEWARD &END
****************************************
&SCF &End
Title
The SCF part
Charge
0
KSDFT
B3LYP5
End of Input
****************************************
&Alaska &End
Numerical
Delta
0.005
End of Input
*-------------------------------------------------------------------------------
* This is just to check that numerical gradients didn't break anything
&SEWARD &END
*-------------------------------------------------------------------------------
&SLAPAF &END
Iterations
10
MaxStep
0.5
End of input
>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
****************************************
>>FILE checkfile
* This file is autogenerated:
* Molcas version 21.10-943-g4c2682958
* Linux lucifer 5.13.0-27-generic #29~20.04.1-Ubuntu SMP Fri Jan 14 00:32:30 UTC 2022 x86_64 x86_64 x86_64 GNU/Linux
* Sat Feb 5 17:07:33 2022
*
#>> 1
#> POTNUC="9.087997503463"/12
#>> 2
#> POTNUC="9.087997503463"/6
#> SEWARD_MLTPL1X="0.826627704828"/5
#> SEWARD_KINETIC="0.532146410765"/5
#> SEWARD_ATTRACT="-7.595090584127"/5
#>> 3
#> SCF_ITER="9"/8
#> E_SCF="-76.383482284881"/8
#> DFT_ENERGY="-7.531884488686"/6
#> NQ_DENSITY="9.999998919582"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.762157529505"/5
#> MLTPL__2[0]="-1.485159473767"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.487189408821"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.002029935053"/5
#>> 4
#> GRAD[0]="0.0"/6
#> GRAD[1]="0.000011521658"/6
#> GRAD[2]="0.000000490382"/6
#> GRAD[3]="0.0"/6
#> GRAD[4]="0.0"/6
#> GRAD[5]="-0.000000980765"/6
#>> 5
#>> 6
#> POTNUC="9.087997503463"/6
#> SEWARD_MLTPL1X="0.826627704828"/5
#> SEWARD_KINETIC="0.532146410765"/5
#> SEWARD_ATTRACT="-7.595090584127"/5
#>> 7
#> GEO_ITER="1"/8
#> POTNUC="9.088072253153"/6
#> SEWARD_MLTPL1X="0.826638577465"/5
#> SEWARD_KINETIC="0.532151121936"/5
#> SEWARD_ATTRACT="-7.595227155073"/5
#> SCF_ITER="2"/8
#> E_SCF="-76.383482285497"/8
#> DFT_ENERGY="-7.531890746808"/6
#> NQ_DENSITY="9.999998919765"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.762171150225"/5
#> MLTPL__2[0]="-1.485125800906"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.487045008371"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.001919207465"/5
#>> 8
>>EOF
|
