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>>>> Do While <<<<<
&SEWARD &END
NoCD
Title
H2
Symmetry
x y z
Basis set
H.ANO-L...3s2p1d.
H1 0.0000000000 0.0000000000 0.7026565349
End of basis
Grid Input
Crowding
5.0
RQUAD
LOG3
End of Grid Input
End of input
>>>> IF ( ITER = 1 ) <<<<<<
&Scf &End
Core
Occupation
1 0 0 0 0 0 0 0
KSDFT
B3LYP
End of Input
>>>>>> ENDIF <<<<<<<<<
&Scf &End
Occupation
1 0 0 0 0 0 0 0
KSDFT
B3LYP
OneGrid
End of Input
&Alaska &End
Show
End of Input
&Slapaf &End
Numerical Hessian
Cubic
End of Input
>>>> ENDDO <<<<<<
>>FILE checkfile
* This file is autogenerated:
* Molcas version 21.10-523-ga749c1dc7
* Linux lucifer 5.11.0-43-generic #47~20.04.2-Ubuntu SMP Mon Dec 13 11:06:56 UTC 2021 x86_64 x86_64 x86_64 GNU/Linux
* Sat Jan 8 21:58:54 2022
*
#>> 1
#> POTNUC="0.711585212925"/6
#> SEWARD_MLTPL1X="1.501479039232"/5
#> SEWARD_KINETIC="0.830064030359"/5
#> SEWARD_ATTRACT="-2.918959882759"/5
#>> 2
#> SCF_ITER="8"/8
#> E_SCF="-1.180272047503"/8
#> DFT_ENERGY="-0.574156188293"/6
#> NQ_DENSITY="2"/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]="-0.206052893322"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.206052893322"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.412105786645"/5
#>> 3
#> SCF_ITER="2"/8
#> E_SCF="-1.180272047503"/8
#> DFT_ENERGY="-0.574156177197"/6
#> NQ_DENSITY="2"/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]="-0.206052893501"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.206052893501"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.412105787001"/5
#>> 4
#> GRAD="0.000000579302"/6
#>> 5
#>> 7
#> POTNUC="0.706557454558"/6
#> SEWARD_MLTPL1X="1.499000402894"/5
#> SEWARD_KINETIC="0.827569593192"/5
#> SEWARD_ATTRACT="-2.908049555961"/5
#>> 8
#> SCF_ITER="5"/8
#> E_SCF="-1.180253621044"/8
#> DFT_ENERGY="-0.572765130959"/6
#> NQ_DENSITY="2"/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]="-0.208841951344"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.208841951344"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.417683902688"/5
#>> 9
#> GRAD="0.003665173487"/6
#>> 10
#>> 12
#> POTNUC="0.716685037676"/6
#> SEWARD_MLTPL1X="1.503954640758"/5
#> SEWARD_KINETIC="0.832577819088"/5
#> SEWARD_ATTRACT="-2.929922848169"/5
#>> 13
#> SCF_ITER="5"/8
#> E_SCF="-1.180253200884"/8
#> DFT_ENERGY="-0.575557797539"/6
#> NQ_DENSITY="2"/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]="-0.203269550729"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="-0.203269550729"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="0.406539101457"/5
#>> 14
#> GRAD="-0.003790273898"/6
#>> 15
#> NUMERICAL_HESSIAN="0.372772369286"/2
#> NUMERICAL_ANHARM._CONS.="-1.251004107581"/2
#> NUMERICAL_IR_INTENSITIES="0.0"/2
#> GEO_ITER="3"/8
>>EOF
|
