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*-------------------------------------------------------------------------------
* Molecule: water (H2O)
* Basis: 6-31G*
* Symmetry: Yes
* Features tested: SEWARD GUESSORB, SCF, ALASKA, SLAPAF (Option: Numerical, Cartesian)
* Responsible person: R. Lindh
* Comments:
*-------------------------------------------------------------------------------
>>> DO WHILE <<<
&SEWARD &END
NoCD
Title
H2O geom optim, using the ANO-S basis set.
Symmetry
x z
Basis set
*H.ANO-S...2s1p.
H.6-31G*....
H1 1.4247780136 1.1018142020 0.0000000000
* H2 -1.4247780136 1.1018142020 0.0000000000
End of basis
Basis set
*O.ANO-S...3s2p1d.
O.6-31G*....
O 0.0000000000 0.0180555961 0.0000000000
End of basis
End of input
&SCF &End
LumOrb
Occupation
3 1 1 0
End of Input
&Alaska &End
End of Input
&Slapaf &End
Iterations
0
Numerical Hessian
Cartesian
End of Input
>>>> ENDDO <<<<
>>FILE checkfile
* This file is autogenerated:
* Molcas version 22.02-217-gaaae4b1d4
* Linux lucifer 5.13.0-39-generic #44~20.04.1-Ubuntu SMP Thu Mar 24 16:43:35 UTC 2022 x86_64 x86_64 x86_64 GNU/Linux
* Thu Apr 7 14:37:37 2022
*
#>> 1
#> POTNUC="9.288886445353"/6
#> SEWARD_MLTPL1X="1.424778013600"/5
#> SEWARD_KINETIC="1.349913776175"/5
#> SEWARD_ATTRACT="-6.891453047333"/5
#>> 2
#> SCF_ITER="10"/8
#> E_SCF="-76.010746504749"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.865215462884"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.773671390047"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.090953376966"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.682718013082"/5
#>> 3
#> GRAD[0]="-0.000052834976"/6
#> GRAD[1]="0.000001174700"/6
#> GRAD[2]="-0.000002349400"/6
#>> 4
#>> 6
#> POTNUC="9.280692765195"/6
#> SEWARD_MLTPL1X="1.430959091033"/5
#> SEWARD_KINETIC="1.350253175946"/5
#> SEWARD_ATTRACT="-6.877605348697"/5
#>> 7
#> SCF_ITER="6"/8
#> E_SCF="-76.010736819816"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.861699753184"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.799873649750"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.112646304317"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.687227345433"/5
#>> 8
#> GRAD[0]="0.001438774748"/6
#> GRAD[1]="-0.000187446073"/6
#> GRAD[2]="0.000374892146"/6
#>> 9
#>> 11
#> POTNUC="9.296902631401"/6
#> SEWARD_MLTPL1X="1.418596936167"/5
#> SEWARD_KINETIC="1.349585937479"/5
#> SEWARD_ATTRACT="-6.905381166232"/5
#>> 12
#> SCF_ITER="7"/8
#> E_SCF="-76.010735484070"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.868722941415"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.747512376811"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.069236436114"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.678275940697"/5
#>> 13
#> GRAD[0]="-0.001540159846"/6
#> GRAD[1]="0.000196474336"/6
#> GRAD[2]="-0.000392948672"/6
#>> 14
#>> 16
#> POTNUC="9.335923039115"/6
#> SEWARD_MLTPL1X="1.421343733214"/5
#> SEWARD_KINETIC="1.349730159840"/5
#> SEWARD_ATTRACT="-6.922932936038"/5
#>> 17
#> SCF_ITER="7"/8
#> E_SCF="-76.010693043198"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.860595312717"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.780958055842"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.107158673664"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.673799382178"/5
#>> 18
#> GRAD[0]="-0.004125690766"/6
#> GRAD[1]="-0.003676817783"/6
#> GRAD[2]="0.007353635567"/6
#>> 19
#>> 21
#> POTNUC="9.242211861253"/6
#> SEWARD_MLTPL1X="1.428212293986"/5
#> SEWARD_KINETIC="1.350100961223"/5
#> SEWARD_ATTRACT="-6.860266189823"/5
#>> 22
#> SCF_ITER="7"/8
#> E_SCF="-76.010694660658"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.869769178182"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.766250149529"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.074617031017"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-1.691633118511"/5
#>> 23
#> GRAD[0]="0.003866055585"/6
#> GRAD[1]="0.003597130941"/6
#> GRAD[2]="-0.007194261883"/6
#>> 24
#> NUMERICAL_HESSIAN[0]="0.206967176392"/2
#> NUMERICAL_HESSIAN[1]="-0.061249457733"/2
#> NUMERICAL_HESSIAN[2]="-0.061249457733"/2
#> NUMERICAL_HESSIAN[3]="1.053203575079"/2
#> NUMERICAL_IR_INTENSITIES[0]="107.252373249387"/2
#> NUMERICAL_IR_INTENSITIES[1]="18.190662869021"/2
>>EOF
|
