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|
*-------------------------------------------------------------------------------
* Molecule: CH3 radical
* Basis: cc-pVDZ
* Symmetry: C2v
* Features tested: SEW,SCF(DFT),ALASKA,SLAPAF
* Responsible person: P.-O. Widmark 041230
* Comments: UDFT Geometry optimization
*-------------------------------------------------------------------------------
>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
&SEWARD &END
Title
CH3 radical
Basis set
C.cc-pVDZ.....
C -0.0038458905 0.0000068621 2.8015161928
End of Basis
Basis set
H.cc-pVDZ.....
H1 2.0738473919 -0.0000163143 2.8035654722
H2 -1.0427160672 -1.7993232371 2.8013207296
H5 -1.0427122325 1.7993326893 2.7997491403
End of Basis
NoCD
End of input
*-------------------------------------------------------------------------------
>> IF ( ITER = 1 ) <<
&SCF &END
UHF
End of Input
>> ENDIF <<
&SCF &END
UHF
KSDFT
B3LYP
End of Input
*-------------------------------------------------------------------------------
&ALASKA &END
End of Input
*-------------------------------------------------------------------------------
&SLAPAF &END
End of Input
*&Last_Energy
>>>>>>>>>>>>> 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="9.497078520819"/6
#> SEWARD_MLTPL1X="-0.003845890500"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-35.430954027347"/5
#>> 2
#> SCF_ITER="10"/8
#> E_SCF="-39.563125178304"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000000898859"/5
#> MLTPL__1[1]="-0.000000388191"/5
#> MLTPL__1[2]="0.000011760934"/5
#> MLTPL__2[0]="0.619267667022"/5
#> MLTPL__2[1]="-0.000025264851"/5
#> MLTPL__2[2]="0.001806444700"/5
#> MLTPL__2[3]="0.619179185963"/5
#> MLTPL__2[4]="-0.000811281874"/5
#> MLTPL__2[5]="-1.238446852985"/5
#>> 3
#> SCF_ITER="8"/8
#> E_SCF="-39.838917099522"/8
#> DFT_ENERGY="-5.239298084359"/6
#> NQ_DENSITY="8.999998126063"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000001120806"/5
#> MLTPL__1[1]="-0.000000755040"/5
#> MLTPL__1[2]="0.000011824074"/5
#> MLTPL__2[0]="0.595928559496"/5
#> MLTPL__2[1]="-0.000014043290"/5
#> MLTPL__2[2]="0.001738351934"/5
#> MLTPL__2[3]="0.595836405617"/5
#> MLTPL__2[4]="-0.000780690542"/5
#> MLTPL__2[5]="-1.191764965113"/5
#>> 4
#> GRAD[0]="0.000001083061"/6
#> GRAD[1]="0.000009539657"/6
#> GRAD[2]="-0.000000757025"/6
#> GRAD[3]="0.005894140939"/6
#> GRAD[4]="-0.000002081104"/6
#> GRAD[5]="0.000005983911"/6
#> GRAD[6]="-0.002948971343"/6
#> GRAD[7]="-0.005105836157"/6
#> GRAD[8]="-0.000000386069"/6
#> GRAD[9]="-0.002946252656"/6
#> GRAD[10]="0.005098377604"/6
#> GRAD[11]="-0.000004840817"/6
#>> 5
#>> 7
#> POTNUC="9.555099617856"/6
#> SEWARD_MLTPL1X="-0.003854174841"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-35.439775355158"/5
#>> 8
#> SCF_ITER="6"/8
#> E_SCF="-39.839055776834"/8
#> DFT_ENERGY="-5.244932598554"/6
#> NQ_DENSITY="8.999997879979"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000001304740"/5
#> MLTPL__1[1]="-0.000000078272"/5
#> MLTPL__1[2]="-0.000004676866"/5
#> MLTPL__2[0]="0.589235050012"/5
#> MLTPL__2[1]="0.000020360288"/5
#> MLTPL__2[2]="0.001718895589"/5
#> MLTPL__2[3]="0.589230299725"/5
#> MLTPL__2[4]="-0.000771963072"/5
#> MLTPL__2[5]="-1.178465349737"/5
#>> 9
#> GRAD[0]="0.000003924316"/6
#> GRAD[1]="0.000002506074"/6
#> GRAD[2]="0.000000257755"/6
#> GRAD[3]="0.001408164291"/6
#> GRAD[4]="-0.000001636778"/6
#> GRAD[5]="0.000001284924"/6
#> GRAD[6]="-0.000706294750"/6
#> GRAD[7]="-0.001220690930"/6
#> GRAD[8]="-0.000000238853"/6
#> GRAD[9]="-0.000705793856"/6
#> GRAD[10]="0.001219821634"/6
#> GRAD[11]="-0.000001303827"/6
#>> 10
#>> 12
#> POTNUC="9.573077555823"/6
#> SEWARD_MLTPL1X="-0.003864628135"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-35.442508658642"/5
#>> 13
#> SCF_ITER="5"/8
#> E_SCF="-39.839063994027"/8
#> DFT_ENERGY="-5.246680759105"/6
#> NQ_DENSITY="8.999998084343"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.000001287754"/5
#> MLTPL__1[1]="0.000000272176"/5
#> MLTPL__1[2]="0.000027313481"/5
#> MLTPL__2[0]="0.587155033684"/5
#> MLTPL__2[1]="0.000047423070"/5
#> MLTPL__2[2]="0.001712887565"/5
#> MLTPL__2[3]="0.587222640400"/5
#> MLTPL__2[4]="-0.000769275111"/5
#> MLTPL__2[5]="-1.174377674085"/5
#>> 14
#> GRAD[0]="-0.000006966130"/6
#> GRAD[1]="-0.000003999183"/6
#> GRAD[2]="-0.000001371581"/6
#> GRAD[3]="-0.000001354766"/6
#> GRAD[4]="0.000002482348"/6
#> GRAD[5]="0.000000454063"/6
#> GRAD[6]="0.000003993389"/6
#> GRAD[7]="0.000001771693"/6
#> GRAD[8]="0.000000459069"/6
#> GRAD[9]="0.000004327507"/6
#> GRAD[10]="-0.000000254857"/6
#> GRAD[11]="0.000000458449"/6
#>> 15
#> GEO_ITER="3"/8
#> POTNUC="9.573047388244"/6
#> SEWARD_MLTPL1X="-0.003847182411"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-35.442504072111"/5
#> SCF_ITER="2"/8
#> E_SCF="-39.839063819688"/8
#> DFT_ENERGY="-5.246675925719"/6
#> NQ_DENSITY="8.999996981835"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="-0.000000664519"/5
#> MLTPL__1[1]="-0.000001067716"/5
#> MLTPL__1[2]="-0.000019567238"/5
#> MLTPL__2[0]="0.587222839518"/5
#> MLTPL__2[1]="0.000005500118"/5
#> MLTPL__2[2]="0.001712977180"/5
#> MLTPL__2[3]="0.587161328488"/5
#> MLTPL__2[4]="-0.000769291369"/5
#> MLTPL__2[5]="-1.174384168005"/5
#>> 16
>>EOF
|
