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*-------------------------------------------------------------------------------
* Molecule: C6H6
* Basis: STO-3G
* Symmetry: D2h
* Features tested: Baker convergence
* Responsible person: I. Fdez. Galván
* Comments: SCF Geometry optimization
*-------------------------------------------------------------------------------
&GATEWAY
Symmetry = x y z
Basis set
C.STO-3G....
C1 -2.2605736462 -1.3103305507 0.0000000000
C2 0.0000000000 2.6246282999 0.0000000000
End of basis
Basis set
H.STO-3G....
H1 -4.0412986136 -2.3332873280 0.0000000000
H2 0.0000000000 4.6664641520 0.0000000000
End of basis
NoCD
>>> DoWhile
&SEWARD
&SCF
Occupied = 6 4 5 3 1 1 1 0
&SLAPAF
Baker
>>> EndDo
>>FILE checkfile
* This file is autogenerated:
* Molcas version 22.06-201-g23546b3e6
* Linux lucifer 5.15.0-46-generic #49~20.04.1-Ubuntu SMP Thu Aug 4 19:15:44 UTC 2022 x86_64 x86_64 x86_64 GNU/Linux
* Wed Sep 14 20:44:49 2022
*
#>> 1
#> POTNUC="204.731785378839"/12
#>> 2
#> POTNUC="204.731785378839"/6
#> SEWARD_MLTPL1X="-2.260576077147"/5
#> SEWARD_KINETIC="15.891081369164"/5
#> SEWARD_ATTRACT="-43.465375209424"/5
#>> 3
#> SCF_ITER="7"/8
#> E_SCF="-227.891226726440"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.402115777550"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.450431499091"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.852547276641"/5
#>> 4
#> GRAD[0]="0.007400844905"/6
#> GRAD[1]="0.001028313980"/6
#> GRAD[2]="0.000124433193"/6
#> GRAD[3]="-0.003173004959"/6
#> GRAD[4]="-0.001971776431"/6
#> GRAD[5]="-0.001819628850"/6
#>> 5
#>> 6
#>> 8
#> POTNUC="204.571203848112"/6
#> SEWARD_MLTPL1X="-2.267953918366"/5
#> SEWARD_KINETIC="15.891081334624"/5
#> SEWARD_ATTRACT="-43.455143788290"/5
#>> 9
#> SCF_ITER="6"/8
#> E_SCF="-227.891357586667"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.427493681556"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.427234253074"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.854727934629"/5
#>> 10
#> GRAD[0]="0.000769182175"/6
#> GRAD[1]="-0.000040309817"/6
#> GRAD[2]="0.000131752011"/6
#> GRAD[3]="-0.000197720011"/6
#> GRAD[4]="0.000044861227"/6
#> GRAD[5]="-0.000306285052"/6
#>> 11
#>> 12
#>> 14
#> POTNUC="204.536805586791"/6
#> SEWARD_MLTPL1X="-2.269287040678"/5
#> SEWARD_KINETIC="15.891081359716"/5
#> SEWARD_ATTRACT="-43.453033883286"/5
#>> 15
#> SCF_ITER="5"/8
#> E_SCF="-227.891360203255"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.428456634611"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.427577842527"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.856034477138"/5
#>> 16
#> GRAD[0]="0.000017186958"/6
#> GRAD[1]="-0.000024793165"/6
#> GRAD[2]="0.000049218306"/6
#> GRAD[3]="0.000024615539"/6
#> GRAD[4]="0.000074227448"/6
#> GRAD[5]="0.000002941149"/6
#>> 17
#>> 18
#>> 20
#> POTNUC="204.531943572479"/6
#> SEWARD_MLTPL1X="-2.269546480951"/5
#> SEWARD_KINETIC="15.891081368305"/5
#> SEWARD_ATTRACT="-43.452663154080"/5
#>> 21
#> SCF_ITER="4"/8
#> E_SCF="-227.891360356020"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.428206077983"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.428102142276"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.856308220259"/5
#>> 22
#> GRAD[0]="-0.000025286691"/6
#> GRAD[1]="0.000002302118"/6
#> GRAD[2]="0.000020029565"/6
#> GRAD[3]="0.000008641932"/6
#> GRAD[4]="0.000015790299"/6
#> GRAD[5]="0.000016684318"/6
#>> 23
#> GEO_ITER="4"/8
#> POTNUC="204.532821687045"/6
#> SEWARD_MLTPL1X="-2.269564700941"/5
#> SEWARD_KINETIC="15.891081369153"/5
#> SEWARD_ATTRACT="-43.452673510867"/5
#> SCF_ITER="3"/8
#> E_SCF="-227.891360363615"/8
#> MLTPL__0="-0.000000000000"/5
#> MLTPL__1[0]="0.0"/5
#> MLTPL__1[1]="0.0"/5
#> MLTPL__1[2]="0.0"/5
#> MLTPL__2[0]="1.428137092128"/5
#> MLTPL__2[1]="0.0"/5
#> MLTPL__2[2]="0.0"/5
#> MLTPL__2[3]="1.428149453227"/5
#> MLTPL__2[4]="0.0"/5
#> MLTPL__2[5]="-2.856286545355"/5
#>> 24
#>> 25
>>EOF
|
