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*-------------------------------------------------------------------------------
* Molecule: Methoxyl radical (2-A')
* Basis: STO-3G
* Symmetry: Yes
* Features tested: SEWARD , SCF, SLAPAF
* Responsible person: Giovanni Ghigo (GG) - 27 Sep 2007
* Comments: Test for ZMAT in SEWARD & SLAPAF with Internal coordinates
*-------------------------------------------------------------------------------
>>> Do While <<<
&SEWARD &END
Symmetry
Y
XBAS
H.STO-3G....
C.STO-3G....
O.STO-3G....
End of basis
ZMAT
C1
O2 1 1.45
H3 1 1.09 2 108.
H4 1 1.09 2 112. 3 120.
NoCD
End of input
&SCF &END
UHF
End of input
&ALASKA &END
End of input
&SLAPAF &END
PRFC
Iterations
25
Internal
CO2 = Bond C1 O2
OH3 = Bond C1 H3
OH4 = Bond C1 H4
OCH3 = Angle O2 C1 H3
OCH4 = Angle O2 C1 H4
DH4 = Dihedral H3 O2 C1 H4
Vary
rCO2 = 1.0 CO2
rOH3 = 1.0 OH3
rOH4 = 1.0 OH4
aOCH3 = 1.0 OCH3
aOCH4 = 1.0 OCH4
tDH4 = 1.0 DH4
End of Internal
End of input
>>> EndDo <<<
>>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
#> POTNUC="33.206907813438"/6
#> SEWARD_MLTPL1X="0.0"/5
#> SEWARD_KINETIC="15.891121812396"/5
#> SEWARD_ATTRACT="-38.028790653859"/5
#>> 2
#> SCF_ITER="12"/8
#> E_SCF="-112.960587565844"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.027530458395"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.498966557209"/5
#> MLTPL__2[0]="0.811142892150"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="-0.068088188789"/5
#> MLTPL__2[3]="-0.195302915763"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.615839976387"/5
#>> 3
#> GRAD[0]="0.004385080365"/6
#> GRAD[1]="-0.006214625621"/6
#> GRAD[2]="0.000029193366"/6
#> GRAD[3]="0.008677102689"/6
#> GRAD[4]="-0.001638726393"/6
#> GRAD[5]="0.000313287357"/6
#> GRAD[6]="-0.001387773669"/6
#> GRAD[7]="0.005585285476"/6
#> GRAD[8]="-0.001387882213"/6
#>> 4
#>> 6
#> POTNUC="33.285431173904"/6
#> SEWARD_MLTPL1X="-0.016078326573"/5
#> SEWARD_KINETIC="15.891121812396"/5
#> SEWARD_ATTRACT="-38.037634425994"/5
#>> 7
#> SCF_ITER="9"/8
#> E_SCF="-112.960800885388"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.030677916630"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.500311574100"/5
#> MLTPL__2[0]="0.764960999860"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="-0.103716179359"/5
#> MLTPL__2[3]="-0.096135652829"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.668825347031"/5
#>> 8
#> GRAD[0]="-0.002916522157"/6
#> GRAD[1]="-0.003426189610"/6
#> GRAD[2]="-0.000032318082"/6
#> GRAD[3]="0.001761902226"/6
#> GRAD[4]="-0.000639730550"/6
#> GRAD[5]="-0.000302334557"/6
#> GRAD[6]="0.001794285394"/6
#> GRAD[7]="-0.002318466592"/6
#> GRAD[8]="0.000983310970"/6
#>> 9
#>> 11
#> POTNUC="33.304143199308"/6
#> SEWARD_MLTPL1X="-0.009830280946"/5
#> SEWARD_KINETIC="15.891121812396"/5
#> SEWARD_ATTRACT="-38.040882354795"/5
#>> 12
#> SCF_ITER="7"/8
#> E_SCF="-112.960885072438"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.029930843375"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.499595141513"/5
#> MLTPL__2[0]="0.793274805121"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="-0.091636147300"/5
#> MLTPL__2[3]="-0.129939442582"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.663335362539"/5
#>> 13
#> GRAD[0]="0.000205073016"/6
#> GRAD[1]="-0.001041851008"/6
#> GRAD[2]="-0.000121110292"/6
#> GRAD[3]="0.000644900058"/6
#> GRAD[4]="0.000252926254"/6
#> GRAD[5]="0.000045108508"/6
#> GRAD[6]="-0.000168444489"/6
#> GRAD[7]="-0.000164211387"/6
#> GRAD[8]="0.000175921221"/6
#>> 14
#>> 16
#> POTNUC="33.313978425979"/6
#> SEWARD_MLTPL1X="-0.010418543079"/5
#> SEWARD_KINETIC="15.891121812396"/5
#> SEWARD_ATTRACT="-38.042547321639"/5
#>> 17
#> SCF_ITER="7"/8
#> E_SCF="-112.960886593090"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.029839052442"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.499637148061"/5
#> MLTPL__2[0]="0.790339696261"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="-0.092451357367"/5
#> MLTPL__2[3]="-0.131214658193"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.659125038068"/5
#>> 18
#> GRAD[0]="-0.000055175253"/6
#> GRAD[1]="-0.000102020350"/6
#> GRAD[2]="0.000007648170"/6
#> GRAD[3]="0.000259954656"/6
#> GRAD[4]="-0.000036500562"/6
#> GRAD[5]="-0.000058499902"/6
#> GRAD[6]="0.000042013823"/6
#> GRAD[7]="0.000056460321"/6
#> GRAD[8]="-0.000049717202"/6
#>> 19
#> GEO_ITER="4"/8
#> POTNUC="33.317379380519"/6
#> SEWARD_MLTPL1X="-0.010403090658"/5
#> SEWARD_KINETIC="15.891121812396"/5
#> SEWARD_ATTRACT="-38.042959536957"/5
#> SCF_ITER="3"/8
#> E_SCF="-112.960886723041"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.029853176155"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="-0.499627211754"/5
#> MLTPL__2[0]="0.791202107195"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="-0.092485674550"/5
#> MLTPL__2[3]="-0.130593630066"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-0.660608477128"/5
#>> 20
>>EOF
|
