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*-------------------------------------------------------------------------------
* Molecule: CH2O2
* Basis: cc-pvdz
* Symmetry: Cs
* Features tested: SEW,SCF,ALASKA,SLAPAF
* Responsible person: P.-O. Widmark 041227
* Comments: Optimization of a transition state
*-------------------------------------------------------------------------------
>>>>> do while <<<<<
&Seward &End
Symmetry
Y
Basis set
C.cc-pvDZ....
C -0.723527 0.000000 -0.619435
End of basis
Basis set
O.cc-pvDZ....
O1 -0.588938 0.000000 1.727332
O2 1.424047 0.000000 -1.575112
End of basis
Basis set
H.cc-pvDZ....
H1 -2.475589 0.000000 -1.686858
H2 1.657674 0.000000 0.832076
End of basis
NoCD
End of Input
*-------------------------------------------------------------------------------
&SCF &End
End of Input
*-------------------------------------------------------------------------------
&Alaska &End
End of Input
*-------------------------------------------------------------------------------
&Slapaf &End
FindTS
TSConstraints
r = bond O1 H2
Value
r = 1.3 Angstrom
End of TSConstraints
End of Input
>>>>>> ENDDO <<<<<
*-------------------------------------------------------------------------------
>>FILE checkfile
* This file is autogenerated:
* Molcas version 23.02-249-g27432d173
* Linux lucifer 5.15.0-69-generic #76~20.04.1-Ubuntu SMP Mon Mar 20 15:54:19 UTC 2023 x86_64 x86_64 x86_64 GNU/Linux
* Tue Apr 18 12:38:08 2023
*
#>> 1
#> POTNUC="73.388006388126"/6
#> SEWARD_MLTPL1X="-0.723527000000"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-41.639770626833"/5
#>> 2
#> SCF_ITER="11"/8
#> E_SCF="-188.704537006100"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.474599734184"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.289193346265"/5
#> MLTPL__2[0]="2.054258575267"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="4.890582297624"/5
#> MLTPL__2[3]="0.934890785459"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.989149360726"/5
#>> 3
#> GRAD[0]="-0.000014911866"/6
#> GRAD[1]="-0.000038085364"/6
#> GRAD[2]="-0.000034952987"/6
#> GRAD[3]="0.000020924497"/6
#> GRAD[4]="0.000035366508"/6
#> GRAD[5]="-0.000006079730"/6
#> GRAD[6]="-0.000019261092"/6
#> GRAD[7]="0.000022102123"/6
#> GRAD[8]="0.000033759436"/6
#> GRAD[9]="0.000001138475"/6
#>> 4
#>> 6
#> POTNUC="73.285765126734"/6
#> SEWARD_MLTPL1X="-0.726006629497"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-41.636097173814"/5
#>> 7
#> SCF_ITER="10"/8
#> E_SCF="-188.704561797545"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.448257058645"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.305068200192"/5
#> MLTPL__2[0]="2.060712848150"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="4.918154071399"/5
#> MLTPL__2[3]="0.930610327646"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.991323175795"/5
#>> 8
#> GRAD[0]="0.002547898166"/6
#> GRAD[1]="-0.005347375340"/6
#> GRAD[2]="0.000325142421"/6
#> GRAD[3]="0.003773650632"/6
#> GRAD[4]="-0.002931067748"/6
#> GRAD[5]="-0.005466476259"/6
#> GRAD[6]="-0.000229701679"/6
#> GRAD[7]="0.000340666540"/6
#> GRAD[8]="0.000287728840"/6
#> GRAD[9]="0.006699534427"/6
#>> 9
#>> 11
#> POTNUC="73.388487650626"/6
#> SEWARD_MLTPL1X="-0.723564806828"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-41.639845499786"/5
#>> 12
#> SCF_ITER="10"/8
#> E_SCF="-188.704537014118"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.474444722550"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.289346161711"/5
#> MLTPL__2[0]="2.054149933799"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="4.890503983140"/5
#> MLTPL__2[3]="0.934935815097"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.989085748897"/5
#>> 13
#> GRAD[0]="0.000019523902"/6
#> GRAD[1]="-0.000043158577"/6
#> GRAD[2]="-0.000003986565"/6
#> GRAD[3]="0.000013106623"/6
#> GRAD[4]="-0.000010296375"/6
#> GRAD[5]="-0.000031576936"/6
#> GRAD[6]="-0.000011309552"/6
#> GRAD[7]="0.000014117558"/6
#> GRAD[8]="0.000006068589"/6
#> GRAD[9]="0.000047511332"/6
#>> 14
#> GEO_ITER="3"/8
#> APPROX._FREQ.[0]="-1904.222334119499"/1
#> APPROX._FREQ.[1]="1114.381040933416"/1
#> APPROX._FREQ.[2]="1825.736185917174"/1
#> APPROX._FREQ.[3]="1875.648483513985"/1
#> APPROX._FREQ.[4]="2404.844051803906"/1
#> APPROX._FREQ.[5]="3155.499137968893"/1
#> APPROX._FREQ.[6]="3932.269864941773"/1
#> POTNUC="73.389118352833"/6
#> SEWARD_MLTPL1X="-0.723560359010"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-41.639867596617"/5
#> SCF_ITER="3"/8
#> E_SCF="-188.704537014370"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.474594517140"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.289281882386"/5
#> MLTPL__2[0]="2.054097627237"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="4.890271837690"/5
#> MLTPL__2[3]="0.934984255191"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.989081882428"/5
#>> 15
>>EOF
|
