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|
*-------------------------------------------------------------------------------
* Molecule: ethene (C2H4)
* Basis: cc-pVDZ
* Symmetry: C1
* Features tested: CD-HF gradients
* Responsible person: R. Lindh 130118
* Comments:
*-------------------------------------------------------------------------------
>>> export MOLCAS_NOCHECK=GRAD
>>> export MOLCAS_REDUCE_PRT=NO
&Gateway
Basis set
C.cc-pVDZ
C1 1.2622940988 0.0000000000 0.0000000000
C2 -1.2622940988 0.0000000000 0.0000000000
End of Basis
Basis set
H.cc-pVDZ
H1 2.3502467015 1.7427043143 0.0000000000
H2 -2.3502467015 1.7427043143 0.0000000000
H3 2.3502467015 -1.7427043143 0.0000000000
H4 -2.3502467015 -1.7427043143 0.0000000000
End of Basis
RICD
>> Do While
&Seward
&SCF
Thres=1.0d-10, 1.0d-4, 1.5d-4, 0.2D-4
CHOINPU
NOLK
ENDCHO
&Alaska
&Slapaf
>> End Do
>>FILE checkfile
* This file is autogenerated:
* Molcas version 23.02-152-gff921d1e4
* Linux lucifer 5.15.0-60-generic #66~20.04.1-Ubuntu SMP Wed Jan 25 09:41:30 UTC 2023 x86_64 x86_64 x86_64 GNU/Linux
* Thu Mar 2 10:43:31 2023
*
#>> 1
#> POTNUC="33.266610115469"/12
#>> 2
#> POTNUC="33.266610115469"/6
#> SEWARD_MLTPL1X="1.262294098800"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-37.835819962708"/5
#>> 3
#> SCF_ITER="9"/8
#> E_SCF="-78.039811404018"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="-0.000000000000"/2
#> MLTPL__1[1]="0.0"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="1.426838664813"/2
#> MLTPL__2[1]="0.000000000000"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="1.085856736782"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-2.512695401595"/2
#>> 4
#>> 5
#>> 7
#> POTNUC="33.475597599149"/6
#> SEWARD_MLTPL1X="1.250271149108"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-37.864214240538"/5
#>> 8
#> SCF_ITER="8"/8
#> E_SCF="-78.040166450405"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="-0.000000000004"/2
#> MLTPL__1[1]="0.000000000000"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="1.332964785425"/2
#> MLTPL__2[1]="0.0"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="1.123809050588"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-2.456773836013"/2
#>> 9
#>> 10
#>> 12
#> POTNUC="33.525775087477"/6
#> SEWARD_MLTPL1X="1.247949782295"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-37.870486493946"/5
#>> 13
#> SCF_ITER="7"/8
#> E_SCF="-78.040179043890"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.000000000226"/2
#> MLTPL__1[1]="0.000000000000"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="1.319248574618"/2
#> MLTPL__2[1]="0.000000000001"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="1.125178398834"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-2.444426973451"/2
#>> 14
#>> 15
#> GEO_ITER="3"/8
#> POTNUC="33.527057267139"/6
#> SEWARD_MLTPL1X="1.248011089287"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-37.870524408619"/5
#> SCF_ITER="4"/8
#> E_SCF="-78.040179144873"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="-0.000000000133"/2
#> MLTPL__1[1]="-0.000000000000"/2
#> MLTPL__1[2]="0.0"/2
#> MLTPL__2[0]="1.318555256556"/2
#> MLTPL__2[1]="0.000000000001"/2
#> MLTPL__2[2]="0.0"/2
#> MLTPL__2[3]="1.125655332101"/2
#> MLTPL__2[4]="0.0"/2
#> MLTPL__2[5]="-2.444210588657"/2
#>> 16
>>EOF
|
