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|
*-------------------------------------------------------------------------------
* Molecule: CH3 radical
* Basis: cc-pVDZ
* Symmetry: C2v
* Features tested: SEWARD(RICD),SCF,ALASKA,SLAPAF
* Responsible person: I. Fdez. Galván
* Comments: RI-UHF Geometry optimization
*-------------------------------------------------------------------------------
&GATEWAY
Title
CH3 radical
Coord
4
Bohr
C -0.003843 -0.000003 2.801520
H1 2.056830 -0.000000 2.803548
H2 -1.034220 -1.784587 2.801321
H3 -1.034194 1.784590 2.799763
Group
Nosym
Basis
cc-pVDZ
RICD
>>>>>>>>>>>>>>>>>>> DO while <<<<<<<<<<<<<<<<<<<<
&SEWARD
*-------------------------------------------------------------------------------
&SCF
UHF
*-------------------------------------------------------------------------------
&SLAPAF
>>>>>>>>>>>>> ENDDO <<<<<<<<<<<<<<<<<<<<<<<<<<<<<
*-------------------------------------------------------------------------------
>>FILE checkfile
* This file is autogenerated:
* Molcas version 22.02-113-g3e6c18d4f
* Linux lucifer 5.13.0-35-generic #40~20.04.1-Ubuntu SMP Mon Mar 7 09:18:32 UTC 2022 x86_64 x86_64 x86_64 GNU/Linux
* Fri Mar 18 17:07:39 2022
*
#>> 1
#> POTNUC="9.575509691095"/12
#>> 2
#> POTNUC="9.575509691095"/6
#> SEWARD_MLTPL1X="-0.003843000000"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-35.442878432133"/5
#>> 3
#> SCF_ITER="15"/8
#> E_SCF="-39.563649281825"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="-0.000001049380"/2
#> MLTPL__1[1]="0.000000789087"/2
#> MLTPL__1[2]="0.000009830354"/2
#> MLTPL__2[0]="0.609987169641"/2
#> MLTPL__2[1]="0.000020536091"/2
#> MLTPL__2[2]="0.001779507996"/2
#> MLTPL__2[3]="0.609882063902"/2
#> MLTPL__2[4]="-0.000798708078"/2
#> MLTPL__2[5]="-1.219869233544"/2
#>> 4
#> GRAD[0]="0.000005777058"/6
#> GRAD[1]="0.000000391612"/6
#> GRAD[2]="-0.000000428187"/6
#> GRAD[3]="0.006827159485"/6
#> GRAD[4]="0.000000836975"/6
#> GRAD[5]="0.000006780499"/6
#> GRAD[6]="-0.003417357862"/6
#> GRAD[7]="-0.005913931889"/6
#> GRAD[8]="-0.000000596874"/6
#> GRAD[9]="-0.003415578682"/6
#> GRAD[10]="0.005912703302"/6
#> GRAD[11]="-0.000005755438"/6
#>> 5
#>> 6
#>> 8
#> POTNUC="9.642030159028"/6
#> SEWARD_MLTPL1X="-0.003854924732"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-35.452991973198"/5
#>> 9
#> SCF_ITER="8"/8
#> E_SCF="-39.563823557879"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.000000013222"/2
#> MLTPL__1[1]="0.000000035138"/2
#> MLTPL__1[2]="0.000004213717"/2
#> MLTPL__2[0]="0.602145119651"/2
#> MLTPL__2[1]="0.000001299615"/2
#> MLTPL__2[2]="0.001756733005"/2
#> MLTPL__2[3]="0.602137623011"/2
#> MLTPL__2[4]="-0.000788542377"/2
#> MLTPL__2[5]="-1.204282742662"/2
#>> 10
#> GRAD[0]="0.000001312258"/6
#> GRAD[1]="0.000000042685"/6
#> GRAD[2]="-0.000000120669"/6
#> GRAD[3]="0.001303870845"/6
#> GRAD[4]="0.000000030489"/6
#> GRAD[5]="0.000001304431"/6
#> GRAD[6]="-0.000652639087"/6
#> GRAD[7]="-0.001130001593"/6
#> GRAD[8]="-0.000000099860"/6
#> GRAD[9]="-0.000652544017"/6
#> GRAD[10]="0.001129928418"/6
#> GRAD[11]="-0.000001083903"/6
#>> 11
#>> 12
#>> 14
#> POTNUC="9.657468995231"/6
#> SEWARD_MLTPL1X="-0.003856556614"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-35.455339240041"/5
#>> 15
#> SCF_ITER="6"/8
#> E_SCF="-39.563829968755"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="-0.000000024892"/2
#> MLTPL__1[1]="-0.000000003465"/2
#> MLTPL__1[2]="0.000006761784"/2
#> MLTPL__2[0]="0.600357153677"/2
#> MLTPL__2[1]="0.000000503391"/2
#> MLTPL__2[2]="0.001751524465"/2
#> MLTPL__2[3]="0.600357298881"/2
#> MLTPL__2[4]="-0.000786208362"/2
#> MLTPL__2[5]="-1.200714452558"/2
#>> 16
#> GRAD[0]="0.000000095923"/6
#> GRAD[1]="0.000000013109"/6
#> GRAD[2]="-0.000000147229"/6
#> GRAD[3]="0.000000085463"/6
#> GRAD[4]="-0.000000011784"/6
#> GRAD[5]="0.000000045193"/6
#> GRAD[6]="-0.000000084283"/6
#> GRAD[7]="-0.000000109324"/6
#> GRAD[8]="0.000000049876"/6
#> GRAD[9]="-0.000000097103"/6
#> GRAD[10]="0.000000107998"/6
#> GRAD[11]="0.000000052160"/6
#>> 17
#> GEO_ITER="3"/8
#> POTNUC="9.657470428857"/6
#> SEWARD_MLTPL1X="-0.003856712728"/5
#> SEWARD_KINETIC="16.052757759106"/5
#> SEWARD_ATTRACT="-35.455339458008"/5
#> SCF_ITER="2"/8
#> E_SCF="-39.563829968843"/4
#> MLTPL__0="-0.000000000000"/2
#> MLTPL__1[0]="0.000000006797"/2
#> MLTPL__1[1]="0.000000002126"/2
#> MLTPL__1[2]="0.000001766187"/2
#> MLTPL__2[0]="0.600354168866"/2
#> MLTPL__2[1]="0.000000733833"/2
#> MLTPL__2[2]="0.001751516336"/2
#> MLTPL__2[3]="0.600355279862"/2
#> MLTPL__2[4]="-0.000786205072"/2
#> MLTPL__2[5]="-1.200709448728"/2
#>> 18
#>> 19
>>EOF
|
