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|
>export MOLCAS_NOCHECK=MLTPL,POTNUC
&GATEWAY
Coord
3
water
O 0.000000000 0.000000000 0.369372944
H -0.783975899 0.000000000 -0.184686472
H 0.783975899 0.000000000 -0.184686472
Basis = 6-31G
Group = NoSym
>>> Do While
&SEWARD
&SCF
&ALASKA
CUTOFF=1.0D-8
&SLAPAF
Kriging
Cartesian
>>> End Do
>>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
#>> 2
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="29.540147097137"/5
#> SEWARD_ATTRACT="-62.583660734295"/5
#>> 3
#> SCF_ITER="9"/8
#> E_SCF="-75.985080777475"/8
#>> 4
#> GRAD[0]="0.0"/6
#> GRAD[1]="0.0"/6
#> GRAD[2]="0.015547685811"/6
#> GRAD[3]="-0.006351134652"/6
#> GRAD[4]="0.0"/6
#> GRAD[5]="-0.007773842905"/6
#> GRAD[6]="0.006351134652"/6
#> GRAD[7]="0.0"/6
#> GRAD[8]="-0.007773842905"/6
#>> 5
#>> 7
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="29.540147097137"/5
#> SEWARD_ATTRACT="-62.592064357721"/5
#>> 8
#> SCF_ITER="8"/8
#> E_SCF="-75.985325118630"/8
#>> 9
#> GRAD[0]="0.0"/6
#> GRAD[1]="0.0"/6
#> GRAD[2]="0.005267381979"/6
#> GRAD[3]="-0.001580694579"/6
#> GRAD[4]="0.0"/6
#> GRAD[5]="-0.002633690990"/6
#> GRAD[6]="0.001580694579"/6
#> GRAD[7]="0.0"/6
#> GRAD[8]="-0.002633690990"/6
#>> 10
#>> 12
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="29.540147097137"/5
#> SEWARD_ATTRACT="-62.595736846067"/5
#>> 13
#> SCF_ITER="7"/8
#> E_SCF="-75.985359074069"/8
#>> 14
#> GRAD[0]="0.0"/6
#> GRAD[1]="0.0"/6
#> GRAD[2]="0.000091166944"/6
#> GRAD[3]="0.000119241657"/6
#> GRAD[4]="0.0"/6
#> GRAD[5]="-0.000045583472"/6
#> GRAD[6]="-0.000119241657"/6
#> GRAD[7]="0.0"/6
#> GRAD[8]="-0.000045583472"/6
#>> 15
#> GEO_ITER="3"/8
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="29.540147097137"/5
#> SEWARD_ATTRACT="-62.595685604015"/5
#> SCF_ITER="4"/8
#> E_SCF="-75.985359167866"/8
#>> 16
>>EOF
|
