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*-------------------------------------------------------------------------------
* Molecule: CH4
* Basis: cc-pVDZ
* Symmetry: C2v
* Features tested: SEW,SCF(DFT),ALASKA,SLAPAF
* Responsible person: P.-O. Widmark 041230
* Comments: DFT Geometry optimization
*-------------------------------------------------------------------------------
>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
>export MOLCAS_PRINT=VERBOSE
&SEWARD &END
Symmetry
x z
Basis Set
C.cc-pVDZ....
C 0.0 0.0 0.0
End of Basis
Basis Set
H.cc-pVDZ....
HA 1.67103 -1.18160 0.0000000000
HB 0.0000000000 1.18160 1.67103
End of Basis
NoCD
End of input
*-------------------------------------------------------------------------------
&SCF &END
KSDFT
B3LYP
End of Input
*-------------------------------------------------------------------------------
&ALASKA &END
End of Input
*-------------------------------------------------------------------------------
&SLAPAF &END
Internal Coordinates:
b001 = Bond HA C
b002 = Bond HB C
a001 = Angle HA C HA(X)
a002 = Angle HA C HB
a003 = Angle HB C HB(Z)
Vary
q001 = 0.47123198 b001 + -.47123198 b002 + -.23639128 a001 + 0.23639128 a003
q002 = -.50000000 b001 + -.50000000 b002
q003 = -.16715388 b001 + 0.16715388 b002 + -.66642266 a001 + 0.66642266 a003
q004 = 0.57735000 a001 + -.28867541 a002 + 0.57735000 a003
End of Internal
NEWTON
End of Input
>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
*-------------------------------------------------------------------------------
>>FILE checkfile
* This file is autogenerated:
* Molcas version 22.02-260-gd39e60428
* Linux lucifer 5.13.0-40-generic #45~20.04.1-Ubuntu SMP Mon Apr 4 09:38:31 UTC 2022 x86_64 x86_64 x86_64 GNU/Linux
* Wed Apr 27 18:28:24 2022
*
#>> 1
#> POTNUC="13.522136977422"/6
#> SEWARD_MLTPL1X="0.077508834155"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-35.941520411926"/5
#>> 2
#> SCF_ITER="8"/8
#> E_SCF="-40.515612956788"/8
#> DFT_ENERGY="-5.597618868956"/6
#> NQ_DENSITY="10.000007868841"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.000000000000"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="-0.000004364286"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="0.000008728571"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.000004364286"/5
#>> 3
#> GRAD[0]="0.000000000000"/6
#> GRAD[1]="-0.009563213821"/6
#> GRAD[2]="0.006760367828"/6
#> GRAD[3]="-0.006760367828"/6
#> GRAD[4]="-0.009563213821"/6
#>> 4
#>> 6
#> POTNUC="13.366523453575"/6
#> SEWARD_MLTPL1X="0.077508834155"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-35.919028278635"/5
#>> 7
#> SCF_ITER="7"/8
#> E_SCF="-40.516302884968"/8
#> DFT_ENERGY="-5.583296715226"/6
#> NQ_DENSITY="10.000007957914"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.000000000000"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.000025729757"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.000051459515"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.000025729758"/5
#>> 8
#> GRAD[0]="-0.000000000000"/6
#> GRAD[1]="-0.002344041689"/6
#> GRAD[2]="0.001657696161"/6
#> GRAD[3]="-0.001657696161"/6
#> GRAD[4]="-0.002344041689"/6
#>> 9
#>> 11
#> POTNUC="13.314287351353"/6
#> SEWARD_MLTPL1X="0.077508834155"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-35.911478153607"/5
#>> 12
#> SCF_ITER="6"/8
#> E_SCF="-40.516349298743"/8
#> DFT_ENERGY="-5.578476790014"/6
#> NQ_DENSITY="10.000007935931"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.000000000000"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.000021122364"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.000042244730"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.000021122366"/5
#>> 13
#> GRAD[0]="0.000000000000"/6
#> GRAD[1]="0.000001936285"/6
#> GRAD[2]="-0.000001378163"/6
#> GRAD[3]="0.000001378163"/6
#> GRAD[4]="0.000001936285"/6
#>> 14
#> GEO_ITER="3"/8
#> POTNUC="13.314330917082"/6
#> SEWARD_MLTPL1X="0.077508834155"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-35.911484450530"/5
#> SCF_ITER="2"/8
#> E_SCF="-40.516349298774"/8
#> DFT_ENERGY="-5.578481717034"/6
#> NQ_DENSITY="10.000007935939"/8
#> MLTPL__0="0.0"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="0.000021285980"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.000042571960"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.000021285980"/5
#>> 15
>>EOF
|
