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>> export MOLCAS_NOCHECK=MLTPL
&Gateway
XBAS
C.6-31G....
O.6-31G....
H.6-31G....
End of basis
XYZ
7
-301.26694971533146.....
C1 -0.01955106 0.02093488 -0.01842325
C2 -0.03041733 0.10051427 1.48467194
O3 0.98282884 -0.11651999 -0.67400992
O4 -1.31838639 0.25791367 2.03873148
O5 -1.24153887 0.11652002 -0.59918354
H6 0.58652621 0.93394167 1.79764656
H7 0.41413369 -0.80097712 1.88810301
NoCD
&Seward
&SCF
Threshold=1.0D-10 1.0D-5 1.0D-5 1.0D-4
>>FILE checkfile
* This file is autogenerated:
* Molcas version 24.06-77-g7ee3604a8
* Linux otis 5.15.0-119-generic #129-Ubuntu SMP Fri Aug 2 19:25:20 UTC 2024 x86_64 x86_64 x86_64 GNU/Linux
* Wed Aug 21 13:39:50 2024
*
#>> 1
#> POTNUC="158.558920172731"/12
#>> 2
#> POTNUC="158.558920172731"/12
#> SEWARD_MLTPL1X="-0.036946148871"/5
#> SEWARD_KINETIC="16.207567973450"/5
#> SEWARD_ATTRACT="-45.125641185678"/5
#>> 3
#> SCF_ITER="29"/8
#> E_SCF="-301.047852304373"/8
>>EOF
|
